Crystallography Open Database

Information card for entry 4309956

Preview

Coordinates	4309956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H82 B2 N12 O3 S8 Zn2
Calculated formula	C81 H82 B2 N12 O3 S8 Zn2
Title of publication	Tris(thioimidazolyl)borate-Zinc-Thiolate Complexes for the Modeling of Biological Thiolate Alkylations
Authors of publication	Mohamed M. Ibrahim; Jan Seebacher; Gunther Steinfeld; Heinrich Vahrenkamp
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8531 - 8538
a	26.49 ± 0.005 Å
b	12.21 ± 0.003 Å
c	34.559 ± 0.005 Å
α	90°
β	130.062 ± 0.009°
γ	90°
Cell volume	8555 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1814
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1569
Weighted residual factors for all reflections included in the refinement	0.2118
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179137 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/99.	4309956.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309956.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309956.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309956.cif