Crystallography Open Database

Information card for entry 7217680

Preview

Coordinates	7217680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 Ni O4 S4
Calculated formula	C20 H22 Ni O4 S4
SMILES	[Ni]12([S]=C(OCCc3ccc(cc3)OC)S1)[S]=C(OCCc1ccc(cc1)OC)S2
Title of publication	Intermolecular anagostic interactions in group 10 metal dithiocarbamates
Authors of publication	Gupta, Ajit N.; Kumar, Vinod; Singh, Vikram; Manar, Krishna K.; Drew, Michael G. B.; Singh, Nanhai
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	39
Pages of publication	9299
a	4.7556 ± 0.0002 Å
b	5.803 ± 0.0004 Å
c	39.1558 ± 0.0019 Å
α	90°
β	90.537 ± 0.004°
γ	90°
Cell volume	1080.53 ± 0.1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0791
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1021
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
180507 (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 7/21/76.	7217680.cif
124678	2014-10-06	cif/ Updating files of 7217680, 7217681, 7217682, 7217683, 7217684 Original log message: Adding full bibliography for 7217680--7217684.cif.	7217680.cif
121890	2014-08-13	cif/ Adding structures of 7217680, 7217681, 7217682, 7217683, 7217684 via cif-deposit CGI script.	7217680.cif