Crystallography Open Database

Information card for entry 1518952

Preview

Coordinates	1518952.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	7a
Formula	C34 H36 Cl2 Mo2 N6 O4
Calculated formula	C34 H36 Cl2 Mo2 N6 O4
SMILES	[Mo]12([Mo](Cl)(N(C=[N]2c2ccc(OC)cc2)c2ccc(OC)cc2)(N(C=[N]1c1ccc(OC)cc1)c1ccc(OC)cc1)[N]#CC)(Cl)[N]#CC
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	12.536 ± 0.002 Å
b	12.3769 ± 0.0018 Å
c	13.069 ± 0.003 Å
α	90°
β	115.499 ± 0.007°
γ	90°
Cell volume	1830.2 ± 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1061
Residual factor for significantly intense reflections	0.0918
Weighted residual factors for significantly intense reflections	0.2248
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.174
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.	1518952.cif
138469	2015-06-07	cif/ Updating files of 1518952, 1518953, 1518954, 1518955 Original log message: Adding full bibliography for 1518952--1518955.cif.	1518952.cif
134598	2015-04-02	cif/ Adding structures of 1518952, 1518953, 1518954, 1518955 via cif-deposit CGI script.	1518952.cif