Crystallography Open Database

Information card for entry 7029151

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Structure parameters

Common name	(3,5tBuCat)4Mo2O2 . 2 C6H6
Chemical name	Tetrakis(3,5-di-tert-butylcatecholato)dioxodimolybedenum(VI) di-benzene solvate
Formula	C68 H92 Mo2 O10
Calculated formula	C68 H92 Mo2 O10
Title of publication	Mixed amidophenolate-catecholates of molybdenum(vi).
Authors of publication	Shekar, Sukesh; Brown, Seth N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	9
Pages of publication	3601 - 3611
a	11.7617 ± 0.0003 Å
b	16.6561 ± 0.0004 Å
c	16.5304 ± 0.0004 Å
α	90°
β	90.3779 ± 0.0011°
γ	90°
Cell volume	3238.3 ± 0.14 Å³
Cell temperature	119 ± 2 K
Ambient diffraction temperature	119 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0252
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0561
Weighted residual factors for all reflections included in the refinement	0.0581
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301848 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/02/ Each referenced PubChem compound corresponds to the full crystal structure.	7029151.cif
179997	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/91.	7029151.cif
105526	2014-03-12	cif/ Adding structures of 7029149, 7029150, 7029151 via cif-deposit CGI script.	7029151.cif