1,1-Bis(4-hydroxyphenyl)-2-ferrocenylbutane

Round 1

Reviewer 1 Report

Comments and Suggestions for Authors

This manuscript reports the synthesis and structure of 1,1-Bis(4-hydroxyphenyl)-2-ferrocenylbutane as well as its spectroscopic investigation. This manuscript is well prepared and I recommend publication of this manuscript in Molbank if the following comments are addressed.

1.      The site occupancies of the disordered atoms of the solvent molecules can be refined with a  “FVAR”  instead of being constrained at fixed values.

2.      “Dichloromethane is disordered over two positions with an occupation rate of 40/10. Presence of a partial CH2Cl2 molecule in the asymmetric unit is confirmed by elemental analysis. The real proportion of CH2Cl2 should be between 0.25 (determined by elemental 102 analysis) and 0.50 (determined by XRD) molecule of dichloromethane per molecule of 4.” The real proportion of CH2Cl2 maybe not between 0.25 and 0.50 if the sample for elemental analysis and the crystal for single crystal X-ray crystallography were not from the same experiment. The vaporization of CH2Cl2 is also dependent on the temperature and time for the measurements.

3.      Correct the writing of the space group P-1. Place the bar “-“ on the top of 1 and P should be italic.

Author Response

Comments 1: The site occupancies of the disordered atoms of the solvent molecules can be refined with a  “FVAR”  instead of being constrained at fixed values.

Response 1: We would like to thank the referee for this comment. We refined the site occupancies of the disordered solvent with a FVAR command. It is interesting to see that the fixed values ​​and the free values ​​are very close (fixed: 40 / 10, free: 42 / 8). The new files (new cif and new checkcif report) are given in "Non-published Material" file "checkcif report_bis+Cif+Molfile.zip".

 

Comments 2: “Dichloromethane is disordered over two positions with an occupation rate of 40/10. Presence of a partial CH2Cl2 molecule in the asymmetric unit is confirmed by elemental analysis. The real proportion of CH2Cl2 should be between 0.25 (determined by elemental analysis) and 0.50 (determined by XRD) molecule of dichloromethane per molecule of 4.” The real proportion of CH2Cl2 maybe not between 0.25 and 0.50 if the sample for elemental analysis and the crystal for single crystal X-ray crystallography were not from the same experiment. The vaporization of CH2Cl2 is also dependent on the temperature and time for the measurements.

Response 2: We thank the referee for this comment. His remark is totally true. We have added a comment in the manuscript in this direction.

 

Comments 3. Correct the writing of the space group P-1. Place the bar “-“ on the top of 1 and P should be italic.

Response 3: We have corrected this mistake (main text and Table 1).

Thank you again.

Reviewer 2 Report

Comments and Suggestions for Authors

This is a carefully done short report. The results are sound and supported by information about the background and spectroscopic material. I recommend it without reservation for publication in Molbank.

There are only two minor technical issues, I recommend to consider: (1) Table 1 can possibly better shifted to the SI and (2) the "double numbering" of the atoms (IUPAC in Scheme 1 and X-ray in Fig. 2 is somewhat confusing and may be considered to the changed to the same labelling Scheme. This recommendation, however, is not imprtant, and when the authors did the labelling with good reasons they can leave it as it is.

Author Response

Comments 1 and 2: There are only two minor technical issues, I recommend to consider: (1) Table 1 can possibly better shifted to the SI and (2) the "double numbering" of the atoms (IUPAC in Scheme 1 and X-ray in Fig. 2 is somewhat confusing and may be considered to the changed to the same labelling Scheme. This recommendation, however, is not important, and when the authors did the labelling with good reasons they can leave it as it is.

 

Response for (1) : We would like to thank the referee for this comment, but we prefer to keep this table in the article. Indeed, the X-ray structure determination being an essential point of this article, we think that its place must be in the article. If several XRD structures have been present, the tables would have been in the SI in order to simplify the article.

Response for (2) : We have changed the label numbering to IUPAC numbering to improve understanding.

Thank you again.