Information card for entry 4074436

Structure parameters

• Formula: C21 H43 F3 Mo N6 O8 P3 S
• Calculated formula: C21 H43 F3 Mo N6 O8 P3 S
• SMILES: [Mo]([P]1(OC)N(C)CCN1C)([P]1(OC)N(C)CCN1C)(P1N(C)CCN1C)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F.CCCCCC
• Title of publication: Syntheses, Structures, and DFT Calculations of Phosphenium Phosphite Complexes of Molybdenum: Preference of Nonbridging Form to Bridging Form of a Donor Group
• Authors of publication: Nakazawa, Hiroshi; Miyoshi, Yasutaka; Katayama, Takafumi; Mizuta, Tsutomu; Miyoshi, Katsuhiko; Tsuchida, Noriko; Ono, Ayako; Takano, Keiko
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 25
• Pages of publication: 5913
• a: 8.807 ± 0.0001 Å
• b: 21.75 ± 0.0003 Å
• c: 17.96 ± 0.0003 Å
• α: 90°
• β: 99.619 ± 0.001°
• γ: 90°
• Cell volume: 3391.91 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No