Information card for entry 7040122

Structure parameters

• Formula: C9 H8 O3
• Calculated formula: C9 H8 O3
• SMILES: C1(=O)O[C@H](CO1)c1ccccc1
• Title of publication: Three powerful dinuclear metal-organic catalysts for converting CO2 into organic carbonates.
• Authors of publication: Zhao, Dan; Liu, Xiao-Hui; Shi, Zhuang-Zhi; Zhu, Chen-Dan; Zhao, Yue; Wang, Peng; Sun, Wei-Yin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 36
• Pages of publication: 14184 - 14190
• a: 6.1196 ± 0.0004 Å
• b: 7.5799 ± 0.0005 Å
• c: 16.9823 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 787.74 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0263
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No