Information card for entry 1576154

Structure parameters

• Chemical name: [PCP{N(Dipp)CH2}2]3*2hex
• Formula: C93 H142 N6 P6
• Calculated formula: C81 H114 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: 48.656 ± 0.001 Å
• b: 15.8779 ± 0.0003 Å
• c: 48.7057 ± 0.0009 Å
• α: 90°
• β: 93.165 ± 0.002°
• γ: 90°
• Cell volume: 37570.4 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No