Information card for entry 4074435

Structure parameters

• Formula: C18 H39 Mo N6 O6 P3
• Calculated formula: C18 H39 Mo N6 O6 P3
• SMILES: [Mo]([P]1(OC)N(C)CCN1C)([P]1(OC)N(C)CCN1C)([P]1(OC)N(C)CCN1C)(C#[O])(C#[O])C#[O]
• 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: 16.703 ± 0.003 Å
• b: 17.963 ± 0.003 Å
• c: 9.744 ± 0.002 Å
• α: 90°
• β: 98.694 ± 0.016°
• γ: 90°
• Cell volume: 2890 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No