Crystallography Open Database

Information card for entry 4080666

Preview

Coordinates	4080666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H10 Cl2 Mo
Calculated formula	C10 H10 Cl2 Mo
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Mo]16782345([cH]2[cH]8[cH]7[cH]6[cH]12)(Cl)Cl
Title of publication	Aqueous Chemistry of the Metallocene [Cp2MoCl2]BF4: Evidence of Autocatalytic Molybdenum(V) Reduction in Water
Authors of publication	Kuo, Louis Y.; Shari’ati, Yusef A.; Valente, Edward J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	10
Pages of publication	2902
a	13.274 ± 0.0005 Å
b	13.0986 ± 0.0004 Å
c	12.0574 ± 0.0005 Å
α	90°
β	107.013 ± 0.004°
γ	90°
Cell volume	2004.69 ± 0.13 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
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	0.0528
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4080666.cif
87258	2013-07-14	cif/ Adding structures of 4080665, 4080666 via cif-deposit CGI script.	4080666.cif