Crystallography Open Database

Information card for entry 7214462

Preview

Coordinates	7214462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H7 Br N4 O
Calculated formula	C10 H7 Br N4 O
SMILES	c1cncc(C(=O)Nc2ccc(cn2)Br)n1
Title of publication	Strengthening N⋯X halogen bonding via nitrogen substitution in the aromatic framework of halogen-substituted arylpyrazinamides
Authors of publication	Khavasi, Hamid Reza; Hosseini, Mahdieh; Tehrani, Alireza Azhdari; Naderi, Soheila
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	21
Pages of publication	4546
a	7.287 ± 0.002 Å
b	24.367 ± 0.005 Å
c	12.004 ± 0.003 Å
α	90°
β	100.65 ± 0.02°
γ	90°
Cell volume	2094.7 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2004
Residual factor for significantly intense reflections	0.0812
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.2016
Goodness-of-fit parameter for all reflections included in the refinement	0.892
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7214462.cif
116183	2014-06-07	cif/ Updating files of 7214461, 7214462, 7214463, 7214464, 7214465, 7214466, 7214467, 7214468 Original log message: Adding full bibliography for 7214461--7214468.cif.	7214462.cif
110100	2014-04-18	cif/ Adding structures of 7214461, 7214462, 7214463, 7214464, 7214465, 7214466, 7214467, 7214468 via cif-deposit CGI script.	7214462.cif