Information card for entry 7035697

Structure parameters

• Formula: C28 H43 B N2
• Calculated formula: C28 H43 B N2
• SMILES: [BH3]CC1=[N+](c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C
• Title of publication: Mono- and di-cationic hydrido boron compounds.
• Authors of publication: Ghadwal, Rajendra S.; Schürmann, Christian J; Andrada, Diego M.; Frenking, Gernot
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14359 - 14367
• a: 11.624 ± 0.002 Å
• b: 15.921 ± 0.003 Å
• c: 14.028 ± 0.002 Å
• α: 90°
• β: 99.23 ± 0.02°
• γ: 90°
• Cell volume: 2562.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No