Crystallography Open Database

Information card for entry 2108300

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Structure parameters

Formula	C13 H10 Br N3 O
Calculated formula	C13 H10 Br N3 O
SMILES	Brc1ccc(cc1)/C=N/NC(=O)c1ccncc1
Title of publication	Crystal packing and theoretical analysis of halogen- and hydrogen-bonded hydrazones from pharmaceuticals. Evidence of type I and II halogen bonds in extended chains of dichloromethane
Authors of publication	Berger, Gilles; Soubhye, Jalal; Wintjens, René; Robeyns, Koen; Meyer, Franck
Journal of publication	Acta Crystallographica Section B
Year of publication	2018
Journal volume	74
Journal issue	6
a	18.763 ± 0.003 Å
b	6.5126 ± 0.0007 Å
c	10.1237 ± 0.0015 Å
α	90°
β	95.458 ± 0.015°
γ	90°
Cell volume	1231.5 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.125
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108300.cif
212031	2018-11-17	cif/ Adding structures of 2108296, 2108297, 2108298, 2108299, 2108300 via cif-deposit CGI script.	2108300.cif