Crystallography Open Database

Information card for entry 4338450

Preview

Coordinates	4338450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H63 N O2 P S V
Calculated formula	C45 H63 N O2 P S V
SMILES	[V]12(Sc3c(cc(cc3C)C)C)([P](c3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)[NH](C)C
Title of publication	Synthesis of V/Fe/S Clusters Using Vanadium(III) Thiolate Complexes Bearing a Phenoxide-Based Tridentate Ligand.
Authors of publication	Taniyama, Nobuhiro; Ohki, Yasuhiro; Tatsumi, Kazuyuki
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	11
Pages of publication	5438 - 5446
a	11.9681 ± 0.0013 Å
b	13.6395 ± 0.0015 Å
c	26.614 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4344.4 ± 0.8 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 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 significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179487 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/84.	4338450.cif
115720	2014-06-05	cif/ Updating files of 4338450, 4338451, 4338452, 4338453, 4338454, 4338455 Original log message: Adding full bibliography for 4338450--4338455.cif.	4338450.cif
113981	2014-05-20	cif/ Adding structures of 4338450, 4338451, 4338452, 4338453, 4338454, 4338455 via cif-deposit CGI script.	4338450.cif