Information card for entry 4342150

Structure parameters

• Formula: C63 H86 Ga4 N6 O
• Calculated formula: C63 H86 Ga4 N6 O
• SMILES: [Ga]12([O]([Ga](C)([N](=C(N1)c1ccccc1)c1c(C(C)C)cccc1C(C)C)C)[Ga]1(N([Ga]([N](=C(N1)c1ccccc1)c1c(C(C)C)cccc1C(C)C)(C)C)C(=[N]2c1c(C(C)C)cccc1C(C)C)c1ccccc1)C)C
• Title of publication: Insertion of benzonitrile into Al-N and ga-N bonds: formation of fused carbatriaza-gallanes/alanes and their subsequent synthesis from amidines and trimethyl-gallium/aluminum.
• Authors of publication: Maheswari, K.; Rao, A. Ramakrishna; Reddy, N. Dastagiri
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 2000 - 2008
• a: 10.7317 ± 0.0003 Å
• b: 14.9692 ± 0.0004 Å
• c: 19.2449 ± 0.0005 Å
• α: 94.308 ± 0.002°
• β: 96.002 ± 0.002°
• γ: 100.953 ± 0.002°
• Cell volume: 3004.32 ± 0.14 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No