Information card for entry 1518952

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 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: 0.1061
• 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 Fobs: No