Crystallography Open Database

Information card for entry 4067490

Preview

Coordinates	4067490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Br Mo N2 O2
Calculated formula	C12 H13 Br Mo N2 O2
SMILES	[Mo]1234(Br)(=C5N(C=CN5C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O]
Title of publication	Cyclopentadienyl Molybdenum(II/VI) N-Heterocyclic Carbene Complexes: Synthesis, Structure, and Reactivity under Oxidative Conditions
Authors of publication	Li, Shenyu; Kee, Choon Wee; Huang, Kuo-Wei; Hor, T. S. Andy; Zhao, Jin
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	8
Pages of publication	1924
a	7.7917 ± 0.0004 Å
b	11.5324 ± 0.0006 Å
c	14.8374 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1333.24 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0476
Weighted residual factors for all reflections included in the refinement	0.0478
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
178565 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/74.	4067490.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4067490.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4067490.cif
34212	2012-02-13	../uploads/cif-deposit/cod/cif Adding structures of 4067488, 4067489, 4067490, 4067491, 4067492, 4067493 via cif-deposit CGI script.	4067490.cif