Crystallography Open Database

Information card for entry 4341846

Preview

Coordinates	4341846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H48 Cu P2 S4
Calculated formula	C60 H48 Cu P2 S4
SMILES	c12c(cccc1)S[Cu]1(S2)Sc2c(cccc2)S1.c1([P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	One Electron Reduced Square Planar Bis(benzene-1,2-dithiolato) Copper Dianionic Complex and Redox Switch by O2/HO(-)
Authors of publication	Maiti, Biplab K.; Maia, Luisa B.; Pal, Kuntal; Pakhira, Bholanath; Avilés, Teresa; Moura, Isabel; Pauleta, Sofia R.; Nuñez, José L; Rizzi, Alberto C.; Brondino, Carlos D.; Sarkar, Sabyasachi; Moura, José J G
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141204141048005
a	11.136 ± 0.0002 Å
b	14.7811 ± 0.0003 Å
c	14.9453 ± 0.0003 Å
α	90°
β	95.013 ± 0.001°
γ	90°
Cell volume	2450.62 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0533
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1243
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179521 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341846.cif
128248	2014-12-06	cif/ Adding structures of 4341846 via cif-deposit CGI script.	4341846.cif