Information card for entry 7126272

Structure parameters

• Common name: [(TpAd,iPr)Ca(PhCH2CHPh)]
• Formula: C62 H83 B Ca N6
• Calculated formula: C62 H83 B Ca N6
• SMILES: C(C1[c]23[cH](cccc2)[Ca]2413[n]1c(cc(C(C)C)n1[BH](n1c(C(C)C)cc(C35CC6CC(C3)CC(C5)C6)[n]21)n1c(C(C)C)cc(C23CC5CC(C3)CC(C2)C5)[n]41)C12CC3CC(C1)CC(C2)C3)c1ccccc1
• 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: 11.9771 ± 0.0008 Å
• b: 14.8686 ± 0.001 Å
• c: 16.6034 ± 0.0011 Å
• α: 99.757 ± 0.001°
• β: 99.777 ± 0.001°
• γ: 104.406 ± 0.001°
• Cell volume: 2751.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No