Crystallography Open Database

Information card for entry 4345145

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Structure parameters

Common name	Mo2-1b
Formula	C68 H67 Mo2 N6 O9 P
Calculated formula	C68 H67 Mo2 N6 O9 P
SMILES	[Mo]1234[Mo]([O]=C(O1)c1cc(P(c5ccccc5)c5ccccc5)ccc1)(N(c1ccc(OC)cc1)C=[N]3c1ccc(OC)cc1)(N(c1ccc(OC)cc1)C=[N]4c1ccc(OC)cc1)N(c1ccc(OC)cc1)C=[N]2c1ccc(OC)cc1.O1CCCC1
Title of publication	Mixed Ligated Tris(amidinate)dimolybdenum Complexes as Catalysts for Radical Addition of CCl4 to 1-Hexene: Leaving Ligand Lability Controls Catalyst Activity.
Authors of publication	Rej, Supriya; Majumdar, Moumita; Kando, Shun; Sugino, Yoshitaka; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	1
Pages of publication	634 - 644
a	15.094 ± 0.005 Å
b	15.389 ± 0.005 Å
c	15.719 ± 0.005 Å
α	102.092 ± 0.005°
β	109.366 ± 0.005°
γ	109.082 ± 0.005°
Cell volume	3041.4 ± 1.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.29
Residual factor for significantly intense reflections	0.0957
Weighted residual factors for significantly intense reflections	0.1586
Weighted residual factors for all reflections included in the refinement	0.249
Goodness-of-fit parameter for all reflections included in the refinement	0.961
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4345145.cif
191272	2017-02-04	cif/ Adding structures of 4345145, 4345146, 4345147, 4345148, 4345149 via cif-deposit CGI script.	4345145.cif