Crystallography Open Database

Information card for entry 7021786

Preview

Coordinates	7021786.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex_1
Formula	C31 H30 B Cu N5 P S3
Calculated formula	C31 H30 B Cu N5 P S3
SMILES	[B]12([H][Cu]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([S]=C3N1C=CN3C)[S]=c1ccccn21)N1C(=S)N(C=C1)C
Title of publication	Copper and silver complexes bearing flexible hybrid scorpionate ligand.
Authors of publication	Owen, Gareth R.; Gould, P. Hugh; Moore, Alexandra; Dyson, Gavin; Haddow, Mairi F.; Hamilton, Alex
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	31
Pages of publication	11074 - 11081
a	10.2651 ± 0.001 Å
b	10.932 ± 0.001 Å
c	16.217 ± 0.002 Å
α	100.384 ± 0.006°
β	97.985 ± 0.006°
γ	116.385 ± 0.004°
Cell volume	1553.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0404
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7021786.cif
87687	2013-08-27	cif/ Adding structures of 7021786, 7021787, 7021788 via cif-deposit CGI script.	7021786.cif