Information card for entry 4104300

Structure parameters

• Formula: C40 H62 Cl2 Ga2 N4
• Calculated formula: C40 H62 Cl2 Ga2 N4
• SMILES: [Ga]([Ga](Cl)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)c1c(cc(cc1C)C)C)(Cl)(=C1N(C(=C(N1C(C)C)C)C)C(C)C)c1c(cc(cc1C)C)C
• Title of publication: A Neutral Ga6 Octahedron: Synthesis, Structure, and Aromaticity
• Authors of publication: Brandon Quillian; Pingrong Wei; Chaitanya S. Wannere; Paul v. R. Schleyer; Gregory H. Robinson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3168 - 3169
• a: 15.0926 ± 0.0019 Å
• b: 14.3561 ± 0.0019 Å
• c: 20.16 ± 0.003 Å
• α: 90°
• β: 103.844 ± 0.002°
• γ: 90°
• Cell volume: 4241.2 ± 1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1683
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1766
• 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: No
• Has Fobs: No