Crystallography Open Database

Information card for entry 4114237

Preview

Coordinates	4114237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H46 N O4 P3 W
Calculated formula	C58 H46 N O4 P3 W
SMILES	[WH]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Thermodynamic Hydride Donor Abilities of [HW(CO)4L]- Complexes (L = PPh3, P(OMe)3, CO) and Their Reactions with [C5Me5Re(PMe3)(NO)(CO)]+
Authors of publication	William W. Ellis; Rebecca Ciancanelli; Susie M. Miller; James W. Raebiger; M. Rakowski DuBois; Daniel L. DuBois
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12230 - 12236
a	11.389 ± 0.002 Å
b	26.182 ± 0.004 Å
c	16.82 ± 0.003 Å
α	90°
β	101.849 ± 0.012°
γ	90°
Cell volume	4908.6 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0382
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0799
Weighted residual factors for all reflections included in the refinement	0.0819
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
178913 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114237.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114237.cif
67522	2012-09-27	cif/ Adding structures of 4114237 via cif-deposit CGI script.	4114237.cif