Crystallography Open Database

Information card for entry 4311969

4311968 << 4311969 >> 4311970

Preview

Coordinates	4311969.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C68 H90 O4 P2 V
Calculated formula	C68 H90 O4 P2 V
SMILES	[V]1234([P](c5c(O1)c(cc(c5)C(C)(C)C)C(C)(C)C)(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1)[P](c1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C)(c1c(O4)c(cc(c1)C(C)(C)C)C(C)(C)C)c1ccccc1
Title of publication	Nonoxovanadium(IV) and Oxovanadium(V) Complexes with Mixed O, X, O-Donor Ligands (X = S, Se, P, or PO)
Authors of publication	Tapan K. Paine; Thomas Weyhermüller; Leonardo D. Slep; Frank Neese; Eckhard Bill; Eberhard Bothe; Karl Wieghardt; Phalguni Chaudhuri
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	7324 - 7338
a	20.282 ± 0.006 Å
b	18.965 ± 0.006 Å
c	36.913 ± 0.011 Å
α	90°
β	99.57 ± 0.04°
γ	90°
Cell volume	14001 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2306
Residual factor for significantly intense reflections	0.1185
Weighted residual factors for significantly intense reflections	0.2643
Weighted residual factors for all reflections included in the refinement	0.3202
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
301837 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure.	4311969.cif
179158	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/19.	4311969.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.	4311969.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311969.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311969.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4311969.cif
3471	2010-11-16	../uploads/cif-deposit/cod/cif Adding structures of 4311969 via cif-deposit CGI script.	4311969.cif