Crystallography Open Database

Information card for entry 8102295

Preview

Coordinates	8102295.cif

Structure parameters

Formula	C13 H16 Br N3 Ni O S
Calculated formula	C13 H16 Br N3 Ni O S
SMILES	[Ni]12(Oc3c(cc(Br)cc3)C=[N]1CC[NH]2CCC)N=C=S
Title of publication	Crystal structure of 4-bromo-2-[(2-propylaminoethylimino)methyl]-phenolatonickel(II) thiocyanate, [Ni(C12H16BrN2O)][NCS]
Authors of publication	Yong-Qiang Tian; Yi-Lin He; Tong Shen; Wu-Xia Liu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2008
Journal volume	223
Journal issue	3
Pages of publication	265
a	6.005 ± 0.002 Å
b	21.154 ± 0.003 Å
c	12.346 ± 0.002 Å
α	90°
β	94.661 ± 0.004°
γ	90°
Cell volume	1563.1 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.1269
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1515
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102295.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102295.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102295.cif
13034	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102295 via cif-deposit CGI script.	8102295.cif