Crystallography Open Database

Information card for entry 4332588

Preview

Coordinates	4332588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 B F4 O3 P2 W2
Calculated formula	C36 H30 B F4 O3 P2 W2
SMILES	[W]123456([W]789%10([P]1(c1ccccc1)c1ccccc1)([P]2(c1ccccc1)c1ccccc1)(C#[O])[cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.O.[B](F)(F)(F)[F-]
Title of publication	M−P versus MM Bonds as Protonation Sites in the Organophosphide-Bridged Complexes [M2Cp2(μ-PR2)(μ-PR‘2)(CO)2], (M = Mo, W; R, R‘ = Ph, Et, Cy)†
Authors of publication	Alvarez, M. Angeles; García, M. Esther; Martínez, M. Eugenia; Ramos, Alberto; Ruiz, Miguel A.; Sáez, David; Vaissermann, Jacqueline
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	17
Pages of publication	6965 - 6978
a	40.032 ± 0.01 Å
b	40.032 ± 0.01 Å
c	9.257 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	14835 ± 11 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	7
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.0556
Goodness-of-fit parameter for significantly intense reflections	1.0343
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
211332 (current)	2018-10-05	cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter.	4332588.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4332588.cif
98409	2014-01-30	cif/ Adding structures of 4332588 via cif-deposit CGI script.	4332588.cif