Crystallography Open Database

Information card for entry 1518953

Preview

Coordinates	1518953.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	9a
Formula	C62 H102 Cl4 Mo2 N6 O4
Calculated formula	C62 H102 Cl4 Mo2 N6 O4
SMILES	[Mo]12([Mo](Cl)(Cl)(N(C=[N]2c2ccc(OC)cc2)c2ccc(OC)cc2)N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)(Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
Title of publication	Mixed-ligand complexes of paddlewheel dinuclear molybdenum as hydrodehalogenation catalysts for polyhaloalkanes
Authors of publication	Tsurugi, Hayato; Hayakawa, Akio; Kando, Shun; Sugino, Yoshitaka; Mashima, Kazushi
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	6
Pages of publication	3434
a	12.6064 ± 0.0014 Å
b	14.1061 ± 0.0014 Å
c	19.183 ± 0.002 Å
α	90°
β	101.372 ± 0.006°
γ	90°
Cell volume	3344.3 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0877
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.1652
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.207
Diffraction radiation wavelength	0.71075 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.	1518953.cif
138469	2015-06-07	cif/ Updating files of 1518952, 1518953, 1518954, 1518955 Original log message: Adding full bibliography for 1518952--1518955.cif.	1518953.cif
134598	2015-04-02	cif/ Adding structures of 1518952, 1518953, 1518954, 1518955 via cif-deposit CGI script.	1518953.cif