Crystallography Open Database

Information card for entry 7025157

Preview

Coordinates	7025157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 Cu N3 O2 P S2
Calculated formula	C23 H27 Cu N3 O2 P S2
SMILES	[Cu]12([S]=P(OC(C)C)(OC(C)C)N=C(S1)c1ccccc1)[n]1ccccc1c1[n]2cccc1
Title of publication	Copper(I) complexes with N-(diisopropoxythiophosphoryl)thiobenzamide PhC(S)NHP(S)(OiPr)2.
Authors of publication	Babashkina, Maria G.; Safin, Damir A.; Fayon, Franck; Rakhmatullin, Aydar I.; Sokolov, Felix D.; Klein, Axel; Krivolapov, Dmitriy B.; Pape, Tania; Hahn, F. Ekkehardt; Kozlowski, Henryk
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	35
Pages of publication	8261 - 8268
a	12.1311 ± 0.0015 Å
b	9.9187 ± 0.0012 Å
c	21.333 ± 0.003 Å
α	90°
β	106.348 ± 0.002°
γ	90°
Cell volume	2463.1 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
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	0.0587
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
179956 (current)	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 7/02/51.	7025157.cif
92865	2014-01-12	cif/ Adding structures of 7025155, 7025156, 7025157 via cif-deposit CGI script.	7025157.cif