Crystallography Open Database

Information card for entry 7037206

Preview

Coordinates	7037206.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	bis{2,4-di-tert-butyl-6-[(E)-(tert-butylimino)methyl]phenolato-N,O}-dioxo-mo-lybdenum(VI)
Chemical name	bis{2,4-di-tert-butyl-6-[(E)-(tert-butylimino)methyl]phenolato-N,O}-dioxo-mo-lybdenum(VI)
Formula	C38 H60 Mo N2 O4
Calculated formula	C38 H60 Mo N2 O4
SMILES	[Mo]12(=O)(=O)(Oc3c(cc(cc3C=[N]1C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C=[N]2C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Activation of molecular oxygen by a molybdenum complex for catalytic oxidation.
Authors of publication	Dupé, Antoine; Judmaier, Martina E.; Belaj, Ferdinand; Zangger, Klaus; Mösch-Zanetti, Nadia C
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	47
Pages of publication	20514 - 20522
a	10.3863 ± 0.0004 Å
b	11.4627 ± 0.0005 Å
c	33.1945 ± 0.0013 Å
α	90°
β	98.6499 ± 0.0017°
γ	90°
Cell volume	3907 ± 0.3 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1401
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
171263 (current)	2015-12-09	cif/ Updating files of 7037206, 7037207 Original log message: Adding full bibliography for 7037206--7037207.cif.	7037206.cif
170254	2015-11-12	cif/ Adding structures of 7037206, 7037207 via cif-deposit CGI script.	7037206.cif