Information card for entry 4001398

Structure parameters

• Formula: C13 H10 Ga N5
• Calculated formula: C13 H10 Ga N5
• SMILES: N#C[Ga](C#N)(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: 7.558 ± 0.004 Å
• b: 8.286 ± 0.004 Å
• c: 12.763 ± 0.006 Å
• α: 77.809 ± 0.01°
• β: 75.389 ± 0.01°
• γ: 71.894 ± 0.01°
• Cell volume: 727.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No