Information card for entry 4072877

Structure parameters

• Common name: C4 H6 B N6, C5 H9 N2
• Formula: C9 H15 B N8
• Calculated formula: C9 H15 B N8
• SMILES: [BH2-](n1cncn1)n1cncn1.Cn1c[n+](C)cc1
• 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: 7.132 ± 0.002 Å
• b: 8.872 ± 0.002 Å
• c: 10.151 ± 0.002 Å
• α: 83.553 ± 0.001°
• β: 86.668 ± 0.001°
• γ: 86.503 ± 0.001°
• Cell volume: 636.2 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No