Crystallography Open Database

Information card for entry 1508032

Preview

Coordinates	1508032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 N3 O40 P V2 W10
Calculated formula	C24 N3 O40 P V2 W10
SMILES	[W]1234(O[W]567(O[W]89%10(O[W]%11(O6)(O[W](O2)(O5)(=O)O[W]25(O[W]6%12(O1)([O]3P1(=[O]7)[O]%10[W]3(O[V]7(O[V](O7)(O4)(O6)=O)(O8)=O)(O[W](O%12)(O[W](O%11)(O3)(O5)=O)(O2)(O1)=O)(O9)=O)=O)=O)=O)=O)=O)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Efficient stereo- and regioselective hydroxylation of alkanes catalysed by a bulky polyoxometalate.
Authors of publication	Kamata, Keigo; Yonehara, Kazuhiro; Nakagawa, Yoshinao; Uehara, Kazuhiro; Mizuno, Noritaka
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	6
Pages of publication	478 - 483
a	15.5486 ± 0.0002 Å
b	21.1547 ± 0.0002 Å
c	23.1083 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	7600.92 ± 0.14 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	1508032.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508032.cif
62578	2012-07-09	cif/ Adding structures of 1508032 via cif-deposit CGI script.	1508032.cif