Information card for entry 4505310

Structure parameters

• Formula: C11 H18 N2 O2
• Calculated formula: C11 H18 N2 O2
• SMILES: C12(C(=O)NC(NC1=O)(CC2)C)CC(C)C
• 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: 6.018 ± 0.0004 Å
• b: 9.788 ± 0.0007 Å
• c: 9.934 ± 0.0008 Å
• α: 108.985 ± 0.004°
• β: 90.136 ± 0.004°
• γ: 96.233 ± 0.004°
• Cell volume: 549.61 ± 0.07 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: 0.0789
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No