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Open AccessArticle

Two-Dimensional Hydrogen-Bonded Crystal Structure, Hirshfeld Surface Analysis and Morphology Prediction of a New Polymorph of 1H-Nicotineamidium Chloride Salt

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Chemistry Department, College of Science, IMSIU (Imam Mohammad Ibn Saud Islamic University), Riyadh 11623, Saudi Arabia
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Chemistry Department, Faculty of Sciences of Tunis, Laboratory of Materials, Crystal Chemistry and Applied Thermodynamics, Tunis El Manar University, El Manar II 2092, Tunisia
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Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, P.O. Box 2457, Riyadh 11451, Saudi Arabia
*
Author to whom correspondence should be addressed.
Crystals 2019, 9(11), 571; https://doi.org/10.3390/cryst9110571
Received: 14 September 2019 / Revised: 19 October 2019 / Accepted: 28 October 2019 / Published: 31 October 2019
(This article belongs to the Special Issue Novel Hydrogen-bonded Materials with Significant Physical Properties)
A new polymorph of 1H-nicotineamidium chloride salt, (C6H7N2O)+·Cl, was grown by slow evaporation at room temperature. It crystallizes in the monoclinic space group P21/m. The crystal structure study shows that the organic cations (C6H7N2O)+ and chloride anions are organized into 2D-layers packed along the b-axis. The structural components interact by N–H···O, N–H···Cl and C–H···Cl hydrogen bonds building up a two-dimensional network. The protonated organic cations and the chloride anions show a π–Cl interaction enhancing stability to the crystal structure. A description of the hydrogen-bonding network and comparison with similar related compounds of nicotinamide and isonicotineamide are presented. The bulk morphology was also predicted and it was found that the simulated morphology predicted by Bravais–Friedel–Donnay–Harker (BFDH) model matches with the morphology of as grown single crystal. Moreover, to illustrate the intermolecular interactions in the new studied polymorph, we report also the analysis of the Hirshfeld surface and its fingerprint polts. View Full-Text
Keywords: crystal structure; new polymorph; 1H-Nicotineamide; hirshfeld surface analysis; BFDH morphology prediction crystal structure; new polymorph; 1H-Nicotineamide; hirshfeld surface analysis; BFDH morphology prediction
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MDPI and ACS Style

Ferjani, H.; Chebbi, H.; Guesmi, A.; AlRuqi, O.S.; Al-Hussain, S.A. Two-Dimensional Hydrogen-Bonded Crystal Structure, Hirshfeld Surface Analysis and Morphology Prediction of a New Polymorph of 1H-Nicotineamidium Chloride Salt. Crystals 2019, 9, 571.

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