Information card for entry 7012711

Structure parameters

• Formula: C36 H33 Cl2 Mo2 N O4 P2
• Calculated formula: C36 H33 Cl2 Mo2 N O4 P2
• SMILES: [Mo]1234([P](c5ccccc5)(c5ccccc5)C[P]([Mo]56([Cl]1)([Cl]2)(C#[O])(C#[O])[CH](=[CH2]5)C6)(c1ccccc1)c1ccccc1)(C#[O])([CH](=[CH2]3)C4)C#[O].C#N
• Title of publication: Reactivity of the labile complex [MoCl(η3-allyl)(CO)2(NCMe)2] with diphosphanes
• Authors of publication: Pérez, Julio; Morales, Dolores; Riera, Víctor; Rodríguez, Amor; García-Granda, Santiago
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 8
• Pages of publication: 1641
• a: 14.763 ± 0.005 Å
• b: 15.343 ± 0.005 Å
• c: 17.538 ± 0.005 Å
• α: 90°
• β: 114.96 ± 0.05°
• γ: 90°
• Cell volume: 3601 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No