Information card for entry 1567770

Structure parameters

• Formula: C68 H101 Br2 Ga2 N6 P2
• Calculated formula: C68 H101 Br2 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: 14.7131 ± 0.001 Å
• b: 25.5509 ± 0.0018 Å
• c: 18.5397 ± 0.0013 Å
• α: 90°
• β: 99.6843 ± 0.0016°
• γ: 90°
• Cell volume: 6870.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No