Information card for entry 1567769

Structure parameters

• Formula: C89 H95 B Cl2 F20 Ga2 N6 P2
• Calculated formula: C89 H95 B Cl2 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: 12.5203 ± 0.0003 Å
• b: 16.6728 ± 0.0005 Å
• c: 23.1865 ± 0.0007 Å
• α: 78.0634 ± 0.0015°
• β: 77.1747 ± 0.0012°
• γ: 87.3124 ± 0.0014°
• Cell volume: 4617.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No