Crystallography Open Database

Information card for entry 7218248

Preview

Coordinates	7218248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H39 Cu N2 O P2 S2
Calculated formula	C45 H39 Cu N2 O P2 S2
SMILES	[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([S]=C1Nc2ccccc2N1)SC(=O)C
Title of publication	Studies of structural diversity due to inter-/intra-molecular hydrogen bonding and photoluminescent properties in thiocarboxylate Cu(I) and Ag(I) complexes
Authors of publication	Singh, Suryabhan; Bhattacharya, Subrato
Journal of publication	RSC Adv.
Year of publication	2014
a	12.6998 ± 0.0007 Å
b	13.0818 ± 0.0008 Å
c	24.7253 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	4107.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1115
Residual factor for significantly intense reflections	0.0721
Weighted residual factors for significantly intense reflections	0.177
Weighted residual factors for all reflections included in the refinement	0.202
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180513 (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 7/21/82.	7218248.cif
124205	2014-09-25	cif/ Adding structures of 7218248, 7218249, 7218250, 7218251, 7218252, 7218253, 7218254, 7218255, 7218256 via cif-deposit CGI script.	7218248.cif