Crystallography Open Database

Information card for entry 7210002

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Structure parameters

Formula	C11 H8 Br N3 O
Calculated formula	C11 H8 Br N3 O
SMILES	c1ncc(C(=O)Nc2cc(Br)ccc2)nc1
Title of publication	Halogen bonding synthon crossover in conformational polymorphism
Authors of publication	Khavasi, Hamid Reza; Tehrani, Alireza Azhdari
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	29
Pages of publication	5813
a	3.8163 ± 0.0006 Å
b	22.85 ± 0.003 Å
c	11.918 ± 0.002 Å
α	90°
β	92.724 ± 0.013°
γ	90°
Cell volume	1038.1 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0558
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7210002.cif
206958	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7210002.cif
180431	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/00.	7210002.cif
86898	2013-07-12	cif/ Adding structures of 7210001, 7210002 via cif-deposit CGI script.	7210002.cif