Crystallography Open Database

Information card for entry 7214461

Preview

Coordinates	7214461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Br N3 O
Calculated formula	C11 H8 Br N3 O
SMILES	c1cncc(C(=O)Nc2ccc(cc2)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	5.8743 ± 0.0006 Å
b	7.5065 ± 0.0007 Å
c	13.3959 ± 0.0009 Å
α	101.489 ± 0.007°
β	96.656 ± 0.007°
γ	110.39 ± 0.008°
Cell volume	531.44 ± 0.09 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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.	7214461.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.	7214461.cif
110100	2014-04-18	cif/ Adding structures of 7214461, 7214462, 7214463, 7214464, 7214465, 7214466, 7214467, 7214468 via cif-deposit CGI script.	7214461.cif