Crystallography Open Database

Information card for entry 1514321

Preview

Coordinates	1514321.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H40 K N2 O11 W
Calculated formula	C30 H40 K N2 O11 W
SMILES	[W]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])C#[O][K]12345([O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6)[O]1CCCC1
Title of publication	Electrocatalytic CO2 reduction by M(bpy-R)(CO)4 (M = Mo, W; R = H, tBu) complexes. Electrochemical, spectroscopic, and computational studies and comparison with group 7 catalysts
Authors of publication	Clark, Melissa L.; Grice, Kyle A.; Moore, Curtis E.; Rheingold, Arnold L.; Kubiak, Clifford P.
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	5
Pages of publication	1894
a	12.213 ± 0.0003 Å
b	18.7469 ± 0.0005 Å
c	15.488 ± 0.0004 Å
α	90°
β	107.674 ± 0.001°
γ	90°
Cell volume	3378.69 ± 0.15 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0317
Residual factor for significantly intense reflections	0.0226
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	0.7312
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514321.cif
109277	2014-04-10	cif/ Adding structures of 1514318, 1514319, 1514320, 1514321 via cif-deposit CGI script.	1514321.cif