Crystallography Open Database

Information card for entry 7008482

Preview

Coordinates	7008482.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H42 Cu N8 O6 S2
Calculated formula	C38 H42 Cu N8 O6 S2
SMILES	[Cu]12([NH]=C(N=C3N2C(=O)C(N3)(c2ccccc2)c2ccccc2)OC)N2C(=O)C(NC2=NC(=[NH]1)OC)(c1ccccc1)c1ccccc1.S(=O)(C)C.S(=O)(C)C
Title of publication	Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes.
Authors of publication	Bishop, Michael M.; Lindoy, Leonard F.; Parkin, Andrew; Turner, Peter
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2005
Journal issue	15
Pages of publication	2563 - 2571
a	15.8052 ± 0.0009 Å
b	16.17 ± 0.001 Å
c	16.6035 ± 0.001 Å
α	90°
β	111.955 ± 0.003°
γ	90°
Cell volume	3935.6 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0924
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
179788 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/84.	7008482.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7008482.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7008482.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7008482.cif