Crystallography Open Database

Information card for entry 7226195

Preview

Coordinates	7226195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 Br N4 O2
Calculated formula	C7 H5 Br N4 O2
SMILES	O.c1(c2ccc(c(c2)Br)O)[nH]nnn1
Title of publication	A comparative study between heterogeneous stannous chloride loaded silica nanoparticles and a homogeneous stannous chloride catalyst in the synthesis of 5-substituted 1H-tetrazole
Authors of publication	Kumar, Arvind; Kumar, Satyanand; Khajuria, Yugal; Awasthi, Satish Kumar
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	79
Pages of publication	75227
a	7.169 ± 0.003 Å
b	13.975 ± 0.006 Å
c	18.344 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1837.8 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.2494
Residual factor for significantly intense reflections	0.1185
Weighted residual factors for significantly intense reflections	0.2771
Weighted residual factors for all reflections included in the refinement	0.3868
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
185704 (current)	2016-08-09	cif/ Adding structures of 7226195 via cif-deposit CGI script.	7226195.cif