Information card for entry 1518955

Structure parameters

• Common name: 11a
• Formula: C34 H36 Cl4 Mo2 N6 O4
• Calculated formula: C34 H36 Cl4 Mo2 N6 O4
• SMILES: [Mo]1234([Mo](Cl)([Cl]1)([Cl]2)(N(C=[N]4c1ccc(OC)cc1)c1ccc(OC)cc1)(N(C=[N]3c1ccc(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: 11.752 ± 0.005 Å
• b: 15.014 ± 0.007 Å
• c: 11.14 ± 0.005 Å
• α: 90°
• β: 109.276 ± 0.003°
• γ: 90°
• Cell volume: 1855.4 ± 1.4 ų
• 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: 0.0619
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No