Crystallography Open Database

Information card for entry 4316712

Preview

Coordinates	4316712.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 B Cu F4 N8 S
Calculated formula	C21 H30 B Cu F4 N8 S
SMILES	[Cu]12([S]=c3n(C)ccn3C)[n]3n(c(cc3C)C)C(n3[n]2c(C)cc3C)n2[n]1c(C)cc2C.[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	12.248 ± 0.002 Å
b	16.233 ± 0.003 Å
c	12.914 ± 0.003 Å
α	90°
β	93.41 ± 0.03°
γ	90°
Cell volume	2563 ± 0.9 Å³
Cell temperature	163.15 K
Ambient diffraction temperature	163.15 K
Number of distinct elements	7
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	0.0557
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	4316712.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316712.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316712.cif
10218	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316712 via cif-deposit CGI script.	4316712.cif