Crystallography Open Database

Information card for entry 7028888

Preview

Structure parameters

Formula	C34 H78 Cu4 P2 S4
Calculated formula	C34 H78 Cu4 P2 S4
SMILES	[Cu]1[S](C(C)(C)C)[Cu]([P](C(C)C)(C(C)C)C(C)C)[S](C(C)(C)C)[Cu][S](C(C)(C)C)[Cu]([P](C(C)C)(C(C)C)C(C)C)[S]1C(C)(C)C
Title of publication	N-heterocyclic carbenes as effective ligands for the preparation of stabilized copper- and silver-t-butylthiolate clusters.
Authors of publication	Najafabadi, Bahareh Khalili; Corrigan, John F.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	5
Pages of publication	2104 - 2111
a	10.23 ± 0.0014 Å
b	13.023 ± 0.002 Å
c	18.533 ± 0.003 Å
α	90°
β	114.317 ± 0.004°
γ	90°
Cell volume	2250 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0592
Weighted residual factors for all reflections included in the refinement	0.0625
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7028888.cif
179994	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/88.	7028888.cif
105455	2014-03-12	cif/ Adding structures of 7028885, 7028886, 7028887, 7028888, 7028889, 7028890, 7028891, 7028892 via cif-deposit CGI script.	7028888.cif