Information card for entry 2243979

Structure parameters

• Chemical name: Phosphanetricarbonitrile–1,4-diazabicyclo[2.2.2]octane (1/1)
• Formula: C9 H12 N5 P
• Calculated formula: C9 H12 N5 P
• SMILES: C(#N)P(C#N)C#N.C1N2CCN(C1)CC2
• Title of publication: The structures of 1:1 and 1:2 adducts of phosphanetricarbonitrile with 1,4-diazabicyclo[2.2.2]octane
• Authors of publication: Purdy, Andrew P.; Butcher, Ray J.; Klug, Christopher A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1190 - 1196
• a: 6.0092 ± 0.0002 Å
• b: 13.6227 ± 0.0005 Å
• c: 13.4716 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1102.81 ± 0.07 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes