Crystallography Open Database

Information card for entry 4069719

Preview

Coordinates	4069719.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 I Mo N2 O2
Calculated formula	C23 H25 I Mo N2 O2
SMILES	[Mo]12345(=C6N(C=CN6C(c6ccccc6)C[c]61[c]2([c]3([c]4([c]56C)C)C)C)C)(I)(C#[O])C#[O]
Title of publication	Molybdenum(II) Complexes Containing Cyclopentadienyl-Functionalized N-Heterocyclic Carbenes: Synthesis, Structure, and Application in Olefin Epoxidation
Authors of publication	Kandepi, V. V. Krishna Mohan; da Costa, André Pontes; Peris, Eduardo; Royo, Beatriz
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	15
Pages of publication	4544
a	8.814 ± 0.0001 Å
b	24.8321 ± 0.0004 Å
c	10.2167 ± 0.0002 Å
α	90°
β	95.382 ± 0.001°
γ	90°
Cell volume	2226.27 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0321
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0493
Weighted residual factors for all reflections included in the refinement	0.0516
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178586 (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 4/06/97.	4069719.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069719.cif
40408	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069719 via cif-deposit CGI script.	4069719.cif