Information card for entry 7110737

Structure parameters

• Formula: C22 H19 Mo2 O4 P
• Calculated formula: C22 H19 Mo2 O4 P
• SMILES: [Mo]12345([P](C1C)(c1ccccc1)[Mo]1678(C#[O])(C#[O])[cH]9[cH]7[cH]8[cH]1[cH]69)(C#[O])(C#[O])[cH]1[cH]2[cH]5[cH]4[cH]31
• Title of publication: Reactivity of acryloyl chloride towards the anion [Cp2(CO)4Mo2(μ-PPhH)]−; synthesis of an unusual phosphaalkene
• Authors of publication: Davies, John E.; Mays, Martin J.; Raithby, Paul R.; Woods, Anthony D.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 24
• Pages of publication: 2455
• a: 8.278 ± 0.003 Å
• b: 14.908 ± 0.006 Å
• c: 16.694 ± 0.006 Å
• α: 90°
• β: 92.97 ± 0.03°
• γ: 90°
• Cell volume: 2057.4 ± 1.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No