Information card for entry 1576155

Structure parameters

• Chemical name: [PCP{N(Dipp)CH2}2]2
• Formula: C54 H76 N4 P4
• Calculated formula: C54 H76 N4 P4
• 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: 13.5678 ± 0.0006 Å
• b: 13.7534 ± 0.0007 Å
• c: 15.5834 ± 0.0007 Å
• α: 79.661 ± 0.002°
• β: 86.029 ± 0.002°
• γ: 65.26 ± 0.002°
• Cell volume: 2598.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No