Crystallography Open Database

Information card for entry 4071417

Preview

Coordinates	4071417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H42 Mo N2 O
Calculated formula	C28 H42 Mo N2 O
SMILES	[Mo]12345(N=O)([n]6ccccc6)([c]6([c]3([c]5([c]1([c]46C)C)C)C)C)[CH]1C(=C\C(C)(C)C)\CCCCC[CH]2=1
Title of publication	Reactivity of Cp*Mo(NO)(CHCMe3) with Olefins and Dienes: C−H Activation Reactions of Molybdenacyclobutanes
Authors of publication	Graham, Peter M.; Buschhaus, Miriam S. A.; Pamplin, Craig B.; Legzdins, Peter
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	12
Pages of publication	2840
a	14.8524 ± 0.0019 Å
b	9.2086 ± 0.0011 Å
c	20.619 ± 0.003 Å
α	90°
β	110.106 ± 0.007°
γ	90°
Cell volume	2648.2 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0661
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0613
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
178603 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/14.	4071417.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071417.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071417.cif
43829	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071417 via cif-deposit CGI script.	4071417.cif