Crystallography Open Database

Information card for entry 7029149

Preview

Coordinates	7029149.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(tBuClip)Mo(3,5-tBu2Cat) . 1.5 C6H6
Chemical name	(4,4'-Di-tert-butylbiphenyl-2,2'-bis((2-oxy- 3,5-di-tert-butylphenyl)amido)-(3,5-di-tert-butylphenylcatecholato)- molybdenum(VI) sesquibenzene solvate
Formula	C71 H93 Mo N2 O4
Calculated formula	C71 H93 Mo N2 O4
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	9.6883 ± 0.0002 Å
b	24.4093 ± 0.0005 Å
c	27.7995 ± 0.0006 Å
α	90°
β	100.027 ± 0.001°
γ	90°
Cell volume	6473.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.045
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179997 (current)	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.	7029149.cif
105526	2014-03-12	cif/ Adding structures of 7029149, 7029150, 7029151 via cif-deposit CGI script.	7029149.cif