Information card for entry 7126273

Structure parameters

• Common name: [(TpAd,iPr)Ca(Ph2CCH3)]
• Formula: C62 H83 B Ca N6
• Calculated formula: C62 H83 B Ca N6
• SMILES: CC1([c]23[cH](cccc2)[Ca]24513[n]1(c(cc([n]21)C12CC3CC(C2)CC(C1)C3)C(C)C)[BH](n1c(C(C)C)cc(C23CC6CC(C3)CC(C2)C6)[n]41)n1c(C(C)C)cc(C23CC4CC(C3)CC(C2)C4)[n]51)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: 11.7488 ± 0.0013 Å
• b: 15.0579 ± 0.0015 Å
• c: 15.7679 ± 0.0017 Å
• α: 96.695 ± 0.002°
• β: 94.947 ± 0.002°
• γ: 101.734 ± 0.003°
• Cell volume: 2695.2 ± 0.5 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: 0.1296
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1489
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No