Information card for entry 7106749

Structure parameters

• Formula: C62 H97 B3 N4 O2 P2
• Calculated formula: C62 H97 B3 N4 O2 P2
• SMILES: [P]1([P]([BH2]1)=c1n(ccn1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=c1n(ccn1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.O1CCCC1.O1CCCC1.[BH3][H][BH3]
• Title of publication: Carbene-Stabilized Diphosphorus: Bidentate Complexation of BH2+
• Authors of publication: Yuzhong Wang; Yaoming Xie; Mariham Y. Abraham; Pingrong Wei; Henry F. Schaefer; Paul v. R. Schleyer; Gregory H. Robinson
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 9224
• a: 14.459 ± 0.003 Å
• b: 15.275 ± 0.003 Å
• c: 16.847 ± 0.004 Å
• α: 63.054 ± 0.003°
• β: 79.702 ± 0.003°
• γ: 66.638 ± 0.003°
• Cell volume: 3045 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0767
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1404
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No