Information card for entry 4513600

Structure parameters

• Common name: Pyrrolidine hexahydrate - LT phase at 190K
• Chemical name: Pyrrolidine hexahydrate - low temperature phase at 190K
• Formula: C4 H21 N O6
• Calculated formula: C4 H21 N O6
• SMILES: C1CCCN1.O.O.O.O.O.O
• 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: 7.8605 ± 0.0009 Å
• b: 8.1447 ± 0.0008 Å
• c: 8.6837 ± 0.001 Å
• α: 90°
• β: 103.559 ± 0.004°
• γ: 90°
• Cell volume: 540.45 ± 0.1 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No