Crystallography Open Database

Information card for entry 7210745

Preview

Coordinates	7210745.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	3.851 ± 0.0003 Å
b	22.8635 ± 0.0018 Å
c	11.9533 ± 0.0011 Å
α	90°
β	92.229 ± 0.007°
γ	90°
Cell volume	1051.66 ± 0.15 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1195
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1166
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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.	7210745.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.	7210745.cif