Information card for entry 4126539

Structure parameters

• Formula: C60 H85 F3 Ga2 N4 O3 P6 S
• Calculated formula: C60 H85 F3 Ga2 N4 O3 P6 S
• SMILES: [Ga]12(N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)P2P3P2P([Ga]2(OS(=O)(=O)C(F)(F)F)N(C(=CC(=[N]2c2c(cccc2C(C)C)C(C)C)C)C)c2c(cccc2C(C)C)C(C)C)P1P3C
• Title of publication: Selective Derivatization of a Hexaphosphane from Functionalization of White Phosphorus.
• Authors of publication: Hennersdorf, Felix; Frötschel, Julia; Weigand, Jan J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 21.95819 ± 0.00019 Å
• b: 17.83215 ± 0.00013 Å
• c: 17.44947 ± 0.00015 Å
• α: 90°
• β: 109.979 ± 0.001°
• γ: 90°
• Cell volume: 6421.35 ± 0.1 ų
• Cell temperature: 100 ± 0.16 K
• Ambient diffraction temperature: 100 ± 0.16 K
• Number of distinct elements: 8
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No