Crystallography Open Database

Information card for entry 4322447

Preview

Coordinates	4322447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H70 O7 S2 V
Calculated formula	C50 H70 O7 S2 V
SMILES	[V]123(=O)(Oc4c(cc(cc4S(=[O]2)c2c(O1)c(cc(c2)C)C(C)(C)C)C)C(C)(C)C)Oc1c(cc(cc1S(=[O]3)c1c([O-])c(cc(c1)C)C(C)(C)C)C)C(C)(C)C.CCCCCC
Title of publication	Vanadium(V) Complexes of 2,2'-Thiobis(4-methyl-6-tert-butylphenol) (H2mbp2S) and 2,2'-Sulfinylbis(4-methyl-6-tert-butylphenol) (H2mbp2SO)
Authors of publication	Charles R. Cornman; Katherine M. Geiser-Bush; Jeff W. Kampf
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4303 - 4308
a	9.1567 ± 0.0005 Å
b	13.9314 ± 0.0008 Å
c	19.7196 ± 0.0011 Å
α	79.146 ± 0.001°
β	86.584 ± 0.001°
γ	82.757 ± 0.001°
Cell volume	2449.2 ± 0.2 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2769
Residual factor for significantly intense reflections	0.1448
Weighted residual factors for all reflections	0.3687
Weighted residual factors for significantly intense reflections	0.3081
Goodness-of-fit parameter for all reflections	1.068
Goodness-of-fit parameter for significantly intense reflections	1.385
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
179327 (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 4/32/24.	4322447.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4322447.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322447.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322447.cif
20719	2011-06-13	../uploads/cif-deposit/cod/cif Adding structures of 4322447 via cif-deposit CGI script.	4322447.cif