Information card for entry 7112752

Structure parameters

• Formula: C6 H7 B N9 Na
• Calculated formula: C6 H7 B N9 Na
• SMILES: [BH](n1ccnn1)(n1ccnn1)n1ccnn1.[Na+]
• Title of publication: The final unadorned tris(azolyl)borate: finishing what Trofimenko started in 1966
• Authors of publication: Brianna C. Hughes; Zheng Lu; David M. Jenkins
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5273
• a: 13.1478 ± 0.0006 Å
• b: 13.1478 ± 0.0006 Å
• c: 13.1478 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2272.79 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 212
• Hermann-Mauguin space group symbol: P 43 3 2
• Hall space group symbol: P 4acd 2ab 3
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0654
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No