Information card for entry 4082054

Structure parameters

• Formula: C33 H51 B Mo2 O2 P2
• Calculated formula: C33 H51 B Mo2 O2 P2
• SMILES: [Mo]1234([P]5([Mo]6789%10%11%12%13%14([c]%155[cH]6[cH]7[cH]8[cH]9%15)[c]5([cH]%10[c]%11([cH]%12[c]%13([cH]%145)C(C)(C)C)C(C)(C)C)C(C)(C)C)[BH3])([P](C)(C)C)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Novel Dimerization of Maleic Anhydride at a Mo2 Complex: Phase-Driven Keto/Enol Tautomerism in a Phosphinidenium‒Ylide Complex
• Authors of publication: Albuerne, Isabel G.; Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6178
• a: 16.313 ± 0.005 Å
• b: 11.584 ± 0.005 Å
• c: 36.423 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6883 ± 4 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0456
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No