Information card for entry 4066360

Structure parameters

• Common name: JDEMo1
• Chemical name: JDEMo1
• Formula: C34 H50 Mo2 O4
• Calculated formula: C34 H50 Mo2 O4
• SMILES: C(#[O])[Mo]123456(C#[O])([cH]7[c]1([cH]2[c]3([cH]4[c]57C(C)C)C(C)C)C(C)C)[H][Mo]12345(C#[O])(C#[O])([cH]7[c]1([cH]2[c]3([cH]4[c]57C(C)C)C(C)C)C(C)C)[H]6
• Title of publication: Dihydrogen Complexes of the Chromium Group: Synthesis and Characterization of (Arene)M(CO)2(H2) Complexes
• Authors of publication: Egbert, Jonathan D.; Heinekey, D. Michael
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 15
• Pages of publication: 3387
• a: 11.2732 ± 0.0003 Å
• b: 15.6169 ± 0.0004 Å
• c: 18.6994 ± 0.0004 Å
• α: 90°
• β: 91.661 ± 0.001°
• γ: 90°
• Cell volume: 3290.69 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0255
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No