Information card for entry 1564160

Structure parameters

• Formula: C64 H52 Cl2 Mo2 N2 O9 P2
• Calculated formula: C64 H52 Cl2 Mo2 N2 O9 P2
• Title of publication: Synthesis and X-ray crystal structure of a Molybdenum(VI) Schiff base complex: Design of a new catalytic system for sustainable olefin epoxidation
• Authors of publication: Mahmoudi, Hamed; Bagherzadeh, Mojtaba; Ataie, Saeed; Kia, Reza; Heydar Moravej, Seyed; Zare, Maryam; Raithby, Paul R.; Ferlin, Francesco; Vaccaro, Luigi
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 511
• Pages of publication: 119775
• a: 12.2043 ± 0.0003 Å
• b: 12.2043 ± 0.0003 Å
• c: 76.2069 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9829.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No