Information card for entry 4075008

Structure parameters

• Formula: C29 H28 Cl2 Mo N2 O4
• Calculated formula: C29 H28 Cl2 Mo N2 O4
• SMILES: [Mo]123(OC(=O)C(CC)c4ccccc4)(C#[O])([n]4cccc5ccc6ccc[n]1c6c45)([CH2]=[C]3(C2)C)C#[O].ClCCl
• 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: 10.6162 ± 0.001 Å
• b: 13.29 ± 0.002 Å
• c: 22.23 ± 0.002 Å
• α: 90°
• β: 110.857 ± 0.002°
• γ: 90°
• Cell volume: 2930.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1689
• Residual factor for significantly intense reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.2283
• Weighted residual factors for all reflections included in the refinement: 0.2688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No