Information card for entry 4126521

Structure parameters

• Formula: C60 H86 Cl4 Ga2 N4 P12
• Calculated formula: C60 H86 Cl4 Ga2 N4 P12
• SMILES: C1(=[N](c2c(cccc2C(C)C)C(C)C)[Ga]2(N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)P1P3P1P1P2P3P2P3P4P3P1P2[Ga]14N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)C.C(Cl)Cl.C(Cl)Cl
• 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: 10.4528 ± 0.0001 Å
• b: 21.4367 ± 0.0003 Å
• c: 16.4206 ± 0.0003 Å
• α: 90°
• β: 106.539 ± 0.002°
• γ: 90°
• Cell volume: 3527.19 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No