Crystallography Open Database

Information card for entry 4077680

Preview

Coordinates	4077680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N3 O2 P W
Calculated formula	C13 H18 N3 O2 P W
SMILES	[WH]1234(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)[P]12CN3CN(CN(C1)C3)C2
Title of publication	Water-Soluble Tungsten Hydrides: Synthesis, Structures, and Reactions of (C5H4CO2H)(CO)3WH and Related Complexes
Authors of publication	Shafiq, Faisal; Szalda, David J.; Creutz, Carol; Bullock, R. Morris
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	5
Pages of publication	824
a	11.92 ± 0.003 Å
b	6.642 ± 0.002 Å
c	18.845 ± 0.004 Å
α	90°
β	106.76 ± 0.03°
γ	90°
Cell volume	1428.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.081
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.329
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
178665 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76.	4077680.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077680.cif
54665	2012-04-28	cif/ Adding structures of 4077678, 4077679, 4077680 via cif-deposit CGI script.	4077680.cif