Information card for entry 1567771

Structure parameters

• Formula: C58 H82 Br2 Ga2 N4 P2
• Calculated formula: C58 H82 Br2 Ga2 N4 P2
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Ga](N1c1c(C(C)C)cccc1C(C)C)(P=P[Ga]1(N(C(=CC(C)=[N]1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)Br)Br)C
• 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: 13.6417 ± 0.0006 Å
• b: 13.9614 ± 0.0006 Å
• c: 15.7579 ± 0.0007 Å
• α: 90°
• β: 105.102 ± 0.0015°
• γ: 90°
• Cell volume: 2897.6 ± 0.2 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: 0.0243
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No