Information card for entry 7001068

Structure parameters

• Common name: (HC(P(Ph)2BH3)2)2Ca.THF
• Formula: C54 H62 B4 Ca O P4
• Calculated formula: C54 H62 B4 Ca O P4
• SMILES: [Ca]123([H][BH]([P](C=P([BH2][H]1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[H]3)([H][BH2][P](C=P([BH2][H]2)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[O]1CCCC1
• 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: 13.4423 ± 0.0011 Å
• b: 13.8789 ± 0.0011 Å
• c: 28.38 ± 0.002 Å
• α: 90°
• β: 101.081 ± 0.005°
• γ: 90°
• Cell volume: 5196 ± 0.7 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No