Information card for entry 4505318

Structure parameters

• Formula: C14 H16 N2 O2
• Calculated formula: C14 H16 N2 O2
• SMILES: C12(C(=O)NC(NC1=O)(CC2)CC)c1ccccc1
• Title of publication: A Systematic Study of the Relationship between Molecular and Crystal Structure among 3,5-Diazabicyclo[2.2.2]octane-2,6-diones
• Authors of publication: Brewer, Jason T.; Parkin, Sean; Grossman, Robert B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 591
• a: 10.525 ± 0.0003 Å
• b: 10.602 ± 0.0003 Å
• c: 11.552 ± 0.0003 Å
• α: 98.285 ± 0.0011°
• β: 91.303 ± 0.0011°
• γ: 109.832 ± 0.0012°
• Cell volume: 1196.38 ± 0.06 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.1104
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No