Information card for entry 4301660

Structure parameters

• Formula: C25 H31 F6 N3 P2
• Calculated formula: C25 H31 F6 N3 P2
• SMILES: P1(C[NH2+]Cc2ccccc2)CN(CN(C1)Cc1ccccc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Intramolecular Hydrogen-Bonded Tertiary Phosphines as 1,3,5-Triaza-7-phosphaadamantane (PTA) Analogues
• Authors of publication: Allen T. Ekubo; Mark R. J. Elsegood; Andrew J. Lake; Martin B. Smith
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2633 - 2638
• a: 17.9476 ± 0.0005 Å
• b: 15.84 ± 0.0005 Å
• c: 19.1365 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5440.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No