Crystallography Open Database

Information card for entry 7218254

Preview

Coordinates	7218254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 Cu4 N4 O4 S12
Calculated formula	C48 H40 Cu4 N4 O4 S12
SMILES	N1C(SCC1)=[S]1[Cu]23[Cu]1([S]=C1NCCS1)([S]2C(=O)c1ccccc1)[S](C(=O)c1ccccc1)[Cu]12[S](C(=O)c4ccccc4)[Cu]2([S]3C(=O)c2ccccc2)([S]1=C1SCCN1)[S]=C1NCCS1.c1ccccc1C
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	8.553 ± 0.005 Å
b	11.605 ± 0.005 Å
c	14.138 ± 0.005 Å
α	82.59 ± 0.005°
β	83.221 ± 0.005°
γ	86.617 ± 0.005°
Cell volume	1380.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1532
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1626
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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.	7218254.cif
124205	2014-09-25	cif/ Adding structures of 7218248, 7218249, 7218250, 7218251, 7218252, 7218253, 7218254, 7218255, 7218256 via cif-deposit CGI script.	7218254.cif