Crystallography Open Database

Information card for entry 7036952

Preview

Coordinates	7036952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H28 Ni P2 S4
Calculated formula	C36 H28 Ni P2 S4
SMILES	c1(c(cccc1)S)[P@@]1([Ni]2(Sc3ccccc3[P@]2(c2c(cccc2)S)c2ccccc2)Sc2ccccc12)c1ccccc1
Title of publication	Thioiminium and thiaphospholanium derived from acetonitrile via nickel(ii)-(2-mercaptophenyl)phosphine complexation.
Authors of publication	Chang, Hao-Ching; Hsu, Yu-Chen; Chen, Chia-Hui; Kuo, Ting-Shen; Lee, Way-Zen
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	48
Pages of publication	20808 - 20811
a	11.145 ± 0.0007 Å
b	16.9903 ± 0.001 Å
c	17.4117 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3297 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0596
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
171142 (current)	2015-12-09	cif/ Updating files of 7036952, 7036953, 7036954, 7036955, 7036956 Original log message: Adding full bibliography for 7036952--7036956.cif.	7036952.cif
169853	2015-10-29	cif/ Adding structures of 7036952, 7036953, 7036954, 7036955, 7036956 via cif-deposit CGI script.	7036952.cif