Information card for entry 4074437

Structure parameters

• Formula: C15 H28 Mo N4 O2 P2
• Calculated formula: C15 H28 Mo N4 O2 P2
• SMILES: [Mo]1234([P]5(OC)N(C)CCN5C)(P5N(C)CCN5C)([cH]5[cH]1[cH]2[cH]3[cH]45)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: 8.503 ± 0.0002 Å
• b: 8.575 ± 0.0002 Å
• c: 14.584 ± 0.0003 Å
• α: 100.182 ± 0.001°
• β: 93.405 ± 0.001°
• γ: 110.024 ± 0.002°
• Cell volume: 975.05 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0225
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No