Crystal Structure and Phase Transition of the C–H···F–H-Bonded Supramolecular Compound with 4-Nitroanilinium Based on 18-Crown-6
Abstract
:1. Introduction
2. Results and Discussion
2.1. Spectral Properties
2.2. DSC and TG Analysis
2.3. Description of Crystal Structure
2.4. Dielectric Properties
3. Experimental
3.1. Material and Instruments
3.2. Preparation of (4-Nitroanilinium)(18-Crown-6)(PF6) (1)
3.3. Crystal Structure Determination
4. Conclusions
Supplementary Materials
Acknowledgments
Author Contributions
Conflicts of Interest
References
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Temperature | 100 K | 296 K |
Chemical formula | C36H62F12N4O16P2 | C36H62F12N4O16P2 |
Formula weight | 1096.8230 | 1096.8230 |
Crystal size (mm3) | 0.21 × 0.2 × 0.19 | 0.21 × 0.20 × 0.19 |
Crystal system | monoclinic | monoclinic |
Space group | P21/c | P21/c |
a (Å) | 10.9077(9) | 11.067(3) |
b (Å) | 23.296(2) | 23.778(6) |
c (Å) | 21.5573(15) | 21.933(5) |
α (°) | 90.00 | 90.00 |
β (°) | 113.277(3) | 113.678(10) |
γ (°) | 90.00 | 90.00 |
V (Å3) | 5032.0(7) | 5286(2) |
Z | 2 | 2 |
Dcalc (g·cm−1) | 1.448 | 1.378 |
F(000) | 2288.0 | 2288.0 |
μ (mm−1) | 0.198 | 0.188 |
Measured 2θ range (°) | 0.997/25.010 | 0.998/25.010 |
Rint | 0.0954 | 0.0797 |
R (I > 2σ(I)) [a] | 0.1205 | 0.1606 |
WR (all data) [b] | 0.2093 | 0.1899 |
GOF | 1.037 | 1.077 |
D-H···A | d(D–H) | d(H···A) | d(D···A) | ∠DHA |
---|---|---|---|---|
100 K | ||||
N1–H1WC···O9 | 0.8268(5) | 2.4418(8) | 2.9409(10) | 119.759(4) |
N1–H1WC···O10 | 0.8268(5) | 2.0648(7) | 2.8629(8) | 161.909(4) |
N1–H1WB···O11 | 0.8239(6) | 2.5817(7) | 2.9768(9) | 110.866(5) |
N1–H1WB···O12 | 0.8239(6) | 2.0148(8) | 2.7849(10) | 115.569(6) |
N1–H1WA···O13 | 0.8209(6) | 2.6928(7) | 2.9289(9) | 98.478(6) |
N1–H1WA···O14 | 0.8209(6) | 2.0289(8) | 2.8308(10) | 165.429(7) |
N3–H3WA···O1 | 0.8228(5) | 2.0348(9) | 2.8518(2) | 172.059(7) |
N3–H3WA···O2 | 0.8228(5) | 2.5728(10) | 2.9829(9) | 112.168(9) |
N3–H3WB···O3 | 0.8228(9) | 2.0829(1) | 2.9049(2) | 175.079(9) |
N3–H3WB···O4 | 0.8228(9) | 2.6228(7) | 2.9537(7) | 105.709(4) |
N3–H3WC···O5 | 0.8218(4) | 2.0838(10) | 2.8979(3) | 170.569(7) |
N3–H3WC···O6 | 0.8218(4) | 2.6148(5) | 2.9107(8) | 102.879(8) |
296 K | ||||
N1–H1WA···O9 | 0.8895(6) | 1.9858(8) | 2.8549(3) | 165.028(9) |
N1–H1WB···O10 | 0.8889(6) | 2.4589(3) | 2.9349(10) | 113.959(9) |
N1–H1WB···O11 | 0.8889(6) | 1.9448(6) | 2.8127(9) | 165.195(8) |
N1–H1WC···O12 | 0.8886(8) | 2.4569(6) | 2.9736(9) | 117.547(4) |
N1–H1WC···O13 | 0.8886(8) | 2.0076(4) | 2.8726(8) | 164.038(6) |
N1–H1WA···O14 | 0.8895(6) | 2.4437(5) | 2.9347(7) | 115.187(5) |
N3–H3WA···O1 | 0.8886(7) | 2.0443(10) | 2.9106(8) | 164.398(6) |
N3–H3WC···O2 | 0.8886(7) | 2.4427(9) | 2.9219(4) | 114.148(7) |
N3–H3WC···O3 | 0.8886(7) | 1.9948(5) | 2.8676(7) | 166.616(6) |
N3–H3WB···O4 | 0.8887(5) | 2.4958(4) | 2.9907(10) | 115.618(6) |
N3–H3WB···O5 | 0.8887(5) | 2.0518(6) | 2.9307(8) | 169.146(8) |
N3–H3WA···O6 | 0.8886(7) | 2.4429(4) | 2.9658(5) | 117.919(7) |
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Zhu, C.-l.; Liu, Y.; Wang, K.; Chen, Y.; Liu, Z.-q. Crystal Structure and Phase Transition of the C–H···F–H-Bonded Supramolecular Compound with 4-Nitroanilinium Based on 18-Crown-6. Crystals 2017, 7, 276. https://doi.org/10.3390/cryst7090276
Zhu C-l, Liu Y, Wang K, Chen Y, Liu Z-q. Crystal Structure and Phase Transition of the C–H···F–H-Bonded Supramolecular Compound with 4-Nitroanilinium Based on 18-Crown-6. Crystals. 2017; 7(9):276. https://doi.org/10.3390/cryst7090276
Chicago/Turabian StyleZhu, Chun-li, Yang Liu, Kun Wang, Yuan Chen, and Zun-qi Liu. 2017. "Crystal Structure and Phase Transition of the C–H···F–H-Bonded Supramolecular Compound with 4-Nitroanilinium Based on 18-Crown-6" Crystals 7, no. 9: 276. https://doi.org/10.3390/cryst7090276