Crystallography Open Database

Information card for entry 4330525

Preview

Coordinates	4330525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H37 B Cl2 F4 O P2 S W2
Calculated formula	C42 H35 B Cl2 F4 O P2 S W2
SMILES	[W]123456([W]789%10(Sc%11ccccc%11)([P]1(c1ccccc1)c1ccccc1)([P]2(c1ccccc1)c1ccccc1)[cH]1[cH]7[cH]8[cH]9[cH]%101)(C#[O])[cH]1[cH]3[cH]4[cH]5[cH]61.[B](F)(F)(F)[F-].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	12.674 ± 0.004 Å
b	13.068 ± 0.005 Å
c	13.067 ± 0.005 Å
α	90°
β	102.7 ± 0.05°
γ	90°
Cell volume	2111.3 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	9
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	0.928
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.	4330525.cif
79796	2013-04-05	cif/ Adding structures of 4330525 via cif-deposit CGI script.	4330525.cif