Crystallography Open Database

Information card for entry 4335628

Preview

Coordinates	4335628.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 Fe Mo2 O4 P3
Calculated formula	C38 H45 Fe Mo2 O4 P3
SMILES	[Mo]123456([P](C7CCCCC7)(C7CCCCC7)[Mo]789%10%11(P1[P]27[Fe]127%12(C#[O])(C#[O])[cH]%13[cH]1[cH]2[cH]7[cH]%12%13)(C#[O])[cH]1[cH]8[cH]%11[cH]%10[cH]91)(C#[O])[cH]1[cH]4[cH]5[cH]6[cH]31.c1(ccccc1)C
Title of publication	Reactivity of the Anionic Diphosphorus Complex [Mo2Cp2(μ-PCy2)(μ-κ2:κ2-P2)(CO)2]- toward Phosphorus- and Transition Metal-Based Electrophiles
Authors of publication	M. Angeles Alvarez; M. Esther García; Daniel García-Vivó; Raquel Lozano; Alberto Ramos; Miguel A. Ruiz
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	9005 - 9018
a	21.6108 ± 0.0003 Å
b	13.2744 ± 0.0002 Å
c	12.9822 ± 0.0002 Å
α	90°
β	98.37 ± 0.001°
γ	90°
Cell volume	3684.54 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 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	0.0582
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.107
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179459 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/56.	4335628.cif
101563	2014-02-14	cif/ Adding structures of 4335628 via cif-deposit CGI script.	4335628.cif