Information card for entry 7001067

Structure parameters

• Common name: ((H3BPh2P)2C=Ca)2.THF.(Adamantylcyanide)
• Formula: C83 H93 B4 Ca2 N O P4
• Calculated formula: C83 H93 B4 Ca2 N O P4
• SMILES: [Ca]123([C]([P]([BH2][H]1)(c1ccccc1)c1ccccc1)(=P([BH2][H]1)(c4ccccc4)c4ccccc4)[Ca]14([C]3([P]([BH2][H]2)(c1ccccc1)c1ccccc1)=P([BH2][H]4)(c1ccccc1)c1ccccc1)[N]#CC12CC3CC(C1)CC(C2)C3)[O]1CCCC1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Calcium carbene complexes with boranophosphorano side-arms: CaC[P(Ph)2BH3]2
• Authors of publication: Orzechowski, Lars; Jansen, Georg; Lutz, Martin; Harder, Sjoerd
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 16
• Pages of publication: 2958 - 2964
• a: 24.407 ± 0.003 Å
• b: 16.5805 ± 0.0018 Å
• c: 20.474 ± 0.002 Å
• α: 90°
• β: 112.493 ± 0.006°
• γ: 90°
• Cell volume: 7655.1 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1529
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No