Crystallography Open Database

Information card for entry 4316715

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Coordinates	4316715.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H18 B Cu F4 N8 S
Calculated formula	C15 H18 B Cu F4 N8 S
SMILES	[Cu]12([S]=c3n(C)ccn3C)[n]3n(ccc3)C(n3[n]1ccc3)n1[n]2ccc1.[B](F)(F)(F)[F-]
Title of publication	Probing the Antioxidant Action of Selenium and Sulfur Using Cu(I)-Chalcogenone Tris(pyrazolyl)methane and -borate Complexes
Authors of publication	Martin M. Kimani; Julia L. Brumaghim; Don VanDerveer
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9200 - 9211
a	9.7241 ± 0.0019 Å
b	11.335 ± 0.002 Å
c	18.262 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2012.9 ± 0.7 Å³
Cell temperature	158.2 K
Ambient diffraction temperature	158.2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation probe	x-ray
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
179247 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/67.	4316715.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316715.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316715.cif
10221	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316715 via cif-deposit CGI script.	4316715.cif