Information card for entry 4072876

Structure parameters

• Common name: C6 H7 B N9, C6 H11 N2
• Formula: C12 H18 B N11
• Calculated formula: C12 H18 B N11
• SMILES: [BH-](n1cncn1)(n1cncn1)n1cncn1.c1(C)n(cc[n+]1C)C
• Title of publication: Structure and Properties of Substituted Imidazolium, Triazolium, and Tetrazolium Poly(1,2,4-triazolyl)borate Salts
• Authors of publication: Zeng, Zhuo; Twamley, Brendan; Shreeve, Jean'ne M.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 7
• Pages of publication: 1782
• a: 7.734 ± 0.002 Å
• b: 18.713 ± 0.005 Å
• c: 11.172 ± 0.003 Å
• α: 90°
• β: 105.24 ± 0.004°
• γ: 90°
• Cell volume: 1560 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No