Crystallography Open Database

Information card for entry 4330526

Preview

Coordinates	4330526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C83 H70 Cl2 O6 P4 W4
Calculated formula	C83 H68 Cl2 O6 P4 W4
SMILES	[W]123456([W]789%10%11([P]1(c1ccccc1)c1ccccc1)([P]2(c1ccccc1)c1ccccc1)(Oc1ccccc1O7)[cH]1[cH]8[cH]9[cH]%10[cH]%111)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.C(Cl)Cl
Title of publication	Reactions of the Unsaturated Hydroxo Complex [W2Cp2(OH)(μ-PPh2)2(CO)]BF4 with Mono- and Bidentate Ligands Having E-H bonds (E = O, S, N)
Authors of publication	Fernanda Cimadevilla; M. Esther García; Daniel García-Vivó; Miguel A. Ruiz; Claudia Graiff; Antonio Tiripicchio
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10427 - 10436
a	10.553 ± 0.005 Å
b	18.183 ± 0.004 Å
c	19.853 ± 0.005 Å
α	90°
β	98.31 ± 0.03°
γ	90°
Cell volume	3769 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.1088
Goodness-of-fit parameter for all reflections included in the refinement	0.929
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
179408 (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 4/33/05.	4330526.cif
79797	2013-04-05	cif/ Adding structures of 4330526 via cif-deposit CGI script.	4330526.cif