Information card for entry 4075003

Structure parameters

• Formula: C22 H18 Mo N2 O6
• Calculated formula: C22 H18 Mo N2 O6
• SMILES: [Mo]123([n]4cccc5ccc6ccc[n]1c6c45)(C#[O])(C#[O])(OC(=O)/C=C\C(=O)O)[CH2]=[C]2(C3)C
• Title of publication: Reactivity of Molybdenum and Rhenium Hydroxo Complexes toward Organic Electrophiles: Reactions that Afford Carboxylato Products§
• Authors of publication: Cuesta, Luciano; Hevia, Eva; Morales, Dolores; Pérez, Julio; Riera, Lucía; Miguel, Daniel
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 7
• Pages of publication: 1717
• a: 10.027 ± 0.002 Å
• b: 10.868 ± 0.002 Å
• c: 19.014 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2072 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0189
• Weighted residual factors for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No