Crystallography Open Database

Information card for entry 7210740

Preview

Coordinates	7210740.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)Nc2cc(ccc2)Br)n1
Title of publication	Effect of halogen bonding interaction on supramolecular assembly of halogen-substituted phenylpyrazinamides
Authors of publication	Khavasi, Hamid Reza; Tehrani, Alireza Azhdari
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	16
Pages of publication	3222
a	10.1568 ± 0.0001 Å
b	11.0027 ± 0.0002 Å
c	18.8432 ± 0.0003 Å
α	90°
β	91.4 ± 0.001°
γ	90°
Cell volume	2105.14 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0789
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
180438 (current)	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 7/21/07.	7210740.cif
90116	2013-11-17	cif/ Adding structures of 7210738, 7210739, 7210740, 7210741, 7210742, 7210743, 7210744, 7210745, 7210746, 7210747, 7210748, 7210749, 7210750, 7210751, 7210752 via cif-deposit CGI script.	7210740.cif