Information card for entry 7206439

Structure parameters

• Common name: pyrrolidine
• Chemical name: azacyclopentane
• Formula: C4 H9 N
• Calculated formula: C4 H9 N
• SMILES: N1CCCC1
• Title of publication: Pressure-induced pseudorotation in crystalline pyrrolidine.
• Authors of publication: Dziubek, Kamil F.; Katrusiak, Andrzej
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 34
• Pages of publication: 15428 - 15431
• a: 8.6367 ± 0.0006 Å
• b: 5.2081 ± 0.0003 Å
• c: 10.6375 ± 0.0008 Å
• α: 90°
• β: 110.579 ± 0.008°
• γ: 90°
• Cell volume: 447.95 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No