Information card for entry 7229844

Structure parameters

• Formula: C11 H5 O2
• Calculated formula: C11 H5 O2
• SMILES: O=C(O)C#Cc1ccc(C#C)cc1
• Title of publication: Binuclear molybdenum alkoxide as the versatile catalyst for the conversion of carbon dioxide
• Authors of publication: Chen, Jing-Huo; Deng, Cheng-Hua; Fang, Sheng; Ma, Jian-Gong; Cheng, Peng
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 989
• a: 3.8398 ± 0.0008 Å
• b: 6.201 ± 0.003 Å
• c: 35.222 ± 0.007 Å
• α: 90°
• β: 91.034 ± 0.017°
• γ: 90°
• Cell volume: 838.5 ± 0.5 ų
• Cell temperature: 120 ± 10 K
• Ambient diffraction temperature: 120 ± 10 K
• Number of distinct elements: 3
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.1961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No