Information card for entry 7118984

Structure parameters

• Formula: C38 H72 B20 N2 P2 Se
• Calculated formula: C38 H72 B20 N2 P2 Se
• SMILES: [Se]1P(P1[C]1234[C]567(/C(=N/c8c(cccc8C(C)C)C(C)C)C(C)(C)C)[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151)[C]1234[C]567(C(=N\c8c(cccc8C(C)C)C(C)C)\C(C)(C)C)[BH]891[BH]1%105[BH]5%116[BH]627[BH]27%11[BH]%11%105[BH]591[BH]138[BH]462[BH]7%1151
• Title of publication: The synthesis, structure and reactivity of an imine-stabilized carboranylphosphorus(I) compound
• Authors of publication: Tek Long Chan; Zuowei Xie
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 7280
• a: 10.2136 ± 0.0004 Å
• b: 10.4144 ± 0.0005 Å
• c: 25.274 ± 0.0012 Å
• α: 101.61 ± 0.0015°
• β: 99.7572 ± 0.0013°
• γ: 90.6407 ± 0.0013°
• Cell volume: 2592.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0489
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1244
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No