Information card for entry 1518953

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 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/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 Fobs: No