Information card for entry 4126522

Structure parameters

• Formula: C74 H114 Ga2 N4 Na O4 P7
• Calculated formula: C74 H114 Ga2 N4 Na O4 P7
• SMILES: C1(=CC(=[N](c2c(cccc2C(C)C)C(C)C)[Ga]2(N1c1c(cccc1C(C)C)C(C)C)P1P3P1P1P2P3P([Ga]21[N](=C(C)C=C(N2c1c(C(C)C)cccc1C(C)C)C)c1c(cccc1C(C)C)C(C)C)[Na]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)C)C.O1CCCC1
• 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: 13.0457 ± 0.0003 Å
• b: 14.2179 ± 0.0005 Å
• c: 23.0315 ± 0.0006 Å
• α: 76.66 ± 0.003°
• β: 88.072 ± 0.002°
• γ: 69.876 ± 0.003°
• Cell volume: 3898 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No