Information card for entry 4001395

Structure parameters

• Formula: C8 H5 B N4
• Calculated formula: C8 H5 B N4
• SMILES: N#C[B](C#N)(C#N)[n]1ccccc1
• Title of publication: Synthesis of Molecular Adducts of Beryllium, Boron, and Gallium Cyanides: Theoretical and Experimental Correlations between Solid-State and Molecular Analogues
• Authors of publication: Chizmeshya, A. V. G.; Ritter, C. J.; Groy, T. L.; Tice, J. B.; Kouvetakis, J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 24
• Pages of publication: 5890
• a: 6.4509 ± 0.0007 Å
• b: 15.3058 ± 0.0015 Å
• c: 9.4335 ± 0.0009 Å
• α: 90°
• β: 101.176 ± 0.002°
• γ: 90°
• Cell volume: 913.76 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No