Information card for entry 4513593

Structure parameters

• Common name: pyrrolidine LT phase at 135K
• Chemical name: Pyrrolidine - low temperature phase at 135K
• Formula: C4 H9 N
• Calculated formula: C4 H9 N
• SMILES: N1CCCC1
• Title of publication: Pyrrolidine and Its Hydrates in the Solid State
• Authors of publication: Dobrzycki, Lukasz; Taraszewska, Paulina; Boese, Roland; Cyrański, Michał K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 4804
• a: 8.6611 ± 0.0017 Å
• b: 5.208 ± 0.0009 Å
• c: 10.672 ± 0.002 Å
• α: 90°
• β: 110.561 ± 0.006°
• γ: 90°
• Cell volume: 450.72 ± 0.15 ų
• Cell temperature: 135 ± 2 K
• Ambient diffraction temperature: 135 ± 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: 0.0673
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No