Information card for entry 4001397

Structure parameters

• Formula: C12 H10 Be N4
• Calculated formula: C12 H10 Be N4
• SMILES: N#C[Be](C#N)([n]1ccccc1)[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: 17.3571 ± 0.0012 Å
• b: 8.5357 ± 0.0006 Å
• c: 8.0293 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1189.58 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No