Crystallography Open Database

Information card for entry 4301083

Preview

Coordinates	4301083.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H72 Cl4 N4 S4 Zn2
Calculated formula	C64 H72 Cl4 N4 S4 Zn2
SMILES	c12ccccc1Cc1ccccc1S[Zn]1([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)Sc1ccccc1Cc1ccccc1S[Zn]1([n]3ccc(cc3c3[n]1ccc(c3)C(C)(C)C)C(C)(C)C)S2.C(Cl)Cl.C(Cl)Cl
Title of publication	Synthesis and Coordination Properties of Chelating Dithiophenolate Ligands
Authors of publication	Joachim Ballmann; Michael G. G. Fuchs; Sebastian Dechert; Michael John; Franc Meyer
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Pages of publication	90 - 99
a	11.5284 ± 0.0004 Å
b	20.6049 ± 0.0006 Å
c	13.081 ± 0.0005 Å
α	90°
β	101.024 ± 0.003°
γ	90°
Cell volume	3049.94 ± 0.18 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179048 (current)	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/10.	4301083.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4301083.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4301083.cif
1054	2010-03-28	cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing.	4301083.cif