Crystallography Open Database

Information card for entry 4076346

Preview

Coordinates	4076346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 Br2 Mo2 N2 O8
Calculated formula	C18 H20 Br2 Mo2 N2 O8
SMILES	[CH]12=[CH](C(=O)OC)[Mo]31(C#[O])([N]#CC)(C2)(C#[O])[Br][Mo]12(C[CH]1=[CH]2C(=O)OC)(C#[O])(C#[O])([N]#CC)[Br]3
Title of publication	Effect of the Substitution on the Protonation of Allyl Cyclopentadienyl Molybdenum(II) Compounds
Authors of publication	Honzíček, Jan; Kratochvíl, Pavel; Vinklárek, Jaromír; Eisner, Aleš; Padělková, Zdeňka
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	6
Pages of publication	2193
a	9.298 ± 0.0004 Å
b	12.3701 ± 0.0004 Å
c	10.5919 ± 0.0004 Å
α	90°
β	101.32 ± 0.003°
γ	90°
Cell volume	1194.55 ± 0.08 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0501
Residual factor for significantly intense reflections	0.0338
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.109
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
178652 (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 4/07/63.	4076346.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4076346.cif
51931	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4076346, 4076347, 4076348, 4076349, 4076350, 4076351 via cif-deposit CGI script.	4076346.cif