Information card for entry 7126271

Structure parameters

• Common name: [(TpAd,iPr)Ca(p-CH2C6H4CH3)(THF)]
• Formula: C120 H174 B2 Ca2 N12 O2
• Calculated formula: C120 H174 B2 Ca2 N12 O2
• Title of publication: Mononuclear calcium complex as effective catalyst for alkenes hydrogenation.
• Authors of publication: Shi, Xianghui; Hou, Cuiping; Zhao, Lanxiao; Deng, Peng; Cheng, Jianhua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 38
• Pages of publication: 5162 - 5165
• a: 15.552 ± 0.003 Å
• b: 15.578 ± 0.003 Å
• c: 45.215 ± 0.01 Å
• α: 90°
• β: 90.58 ± 0.004°
• γ: 90°
• Cell volume: 10954 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.2307
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.1914
• Weighted residual factors for all reflections included in the refinement: 0.2495
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No