Information card for entry 1567774

Structure parameters

• Formula: C89 H94 B Br2 F20 Ga2 N6 P2
• Calculated formula: C89 H94 B Br2 F20 Ga2 N6 P2
• Title of publication: Modulating the Frontier Orbitals of L(X)Ga-Substituted Diphosphenes [L(X)GaP]2 (X = Cl, Br) and their Facile Oxidation to Radical Cations
• Authors of publication: Sharma, Mahendra K.; Chabbra, Sonia; Wölper, Christoph; Weinert, Hanns Micha; Reijerse, Edward; Schnegg, Alexander; Schulz, Stephan
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 21.557 ± 0.002 Å
• b: 20.432 ± 0.002 Å
• c: 20.684 ± 0.002 Å
• α: 90°
• β: 99.72 ± 0.005°
• γ: 90°
• Cell volume: 8979.5 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0369
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No