Crystallography Open Database

Information card for entry 4321071

Preview

Coordinates	4321071.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H24 Cl Cu O4 S4
Calculated formula	C13 H24 Cl Cu O4 S4
SMILES	[Cu]123[S]4[C@@H]5CCC[C@H]5[S]1CCC[S]2CC[S]3CCC4.Cl(=O)(=O)(=O)[O-]
Title of publication	Effect of Conformational Constraints on Gated Electron-Transfer Kinetics. 3. Copper(II/I) Complexes with cis- and trans-Cyclopentanediyl-1,4,8,11-tetrathiacyclotetradecane1
Authors of publication	Prabodha Wijetunge; Chandrika P. Kulatilleke; Luke T. Dressel; Mary Jane Heeg; L. A. Ochrymowycz; D. B. Rorabacher
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2897 - 2905
a	7.3387 ± 0.0009 Å
b	17.969 ± 0.002 Å
c	7.4432 ± 0.0009 Å
α	90°
β	97.814 ± 0.002°
γ	90°
Cell volume	972.4 ± 0.2 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
179313 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/10.	4321071.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321071.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321071.cif
18418	2011-04-29	../uploads/cif-deposit/cod/cif Adding structures of 4321071 via cif-deposit CGI script.	4321071.cif