Information card for entry 7229843

Structure parameters

• Formula: C11 H6 O2
• Calculated formula: C11 H6 O2
• SMILES: O=C(O)C#Cc1cc(C#C)ccc1
• 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: 3.7722 ± 0.0003 Å
• b: 8.864 ± 0.0007 Å
• c: 25.643 ± 0.002 Å
• α: 86.384 ± 0.007°
• β: 89.405 ± 0.007°
• γ: 81.479 ± 0.007°
• Cell volume: 846.27 ± 0.12 ų
• Cell temperature: 120 ± 10 K
• Ambient diffraction temperature: 120 ± 10 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.106
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No