Crystallography Open Database

Information card for entry 7113370

Preview

Coordinates	7113370.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H26 Mo N O7 P
Calculated formula	C31 H26 Mo N O7 P
SMILES	[N]1(=Cc2c(O[Mo]341(OO3)(OO4)=O)cccc2)O.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Highly efficient epoxidation method of olefins with hydrogen peroxide as terminal oxidant, bicarbonate as a co-catalyst and oxodiperoxo molybdenum(VI) complex as catalyst.
Authors of publication	Gharah, Narottam; Chakraborty, Santu; Mukherjee, Alok K.; Bhattacharyya, Ramgopal
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2004
Journal issue	22
Pages of publication	2630 - 2632
a	9.6369 ± 0.001 Å
b	10.6748 ± 0.001 Å
c	13.3547 ± 0.001 Å
α	97.326 ± 0.01°
β	90.017 ± 0.01°
γ	91.081 ± 0.01°
Cell volume	1362.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0328
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0805
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113370.cif
114603	2014-05-28	cif/ Adding structures of 7113370 via cif-deposit CGI script.	7113370.cif