Information card for entry 1576156

Structure parameters

• Chemical name: [PCP{N(Dipp)CH2}2]3*hex
• Formula: C87 H128 N6 P6
• Calculated formula: C87 H128 N6 P6
• Title of publication: Exceptionally large “through-space” nuclear spin coupling in a 2,4,6-tri(phosphanyl)-1,3,5-triphosphabenzene
• Authors of publication: Meier, David C.; García Romero, Álvaro; Gónzalez-Pinardo, Daniel; Rees, Nicholas; Lovstedt, Alex; Fernandez, Israel; Goicoechea, Jose M.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 12.8201 ± 0.0005 Å
• b: 21.8399 ± 0.0008 Å
• c: 30.291 ± 0.001 Å
• α: 90°
• β: 92.626 ± 0.002°
• γ: 90°
• Cell volume: 8472.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0893
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2004
• Weighted residual factors for all reflections included in the refinement: 0.2102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No