Information card for entry 7126274

Structure parameters

• Chemical name: [(TpAd,iPr)Ca(CH2CH2CH2CH2C6H5)(THP)]
• Formula: C63 H93 B Ca N6 O
• Calculated formula: C63 H93 B Ca N6 O
• 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: 14.5913 ± 0.0016 Å
• b: 14.6823 ± 0.0016 Å
• c: 15.1498 ± 0.0016 Å
• α: 61.123 ± 0.002°
• β: 82.567 ± 0.002°
• γ: 88.425 ± 0.002°
• Cell volume: 2815.9 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No