Information card for entry 2102304

Structure parameters

• Formula: C4 H9 N O
• Calculated formula: C4 H9 N O
• SMILES: O1CCNCC1
• Title of publication: Structures of piperazine, piperidine and morpholine
• Authors of publication: Parkin, Andrew; Oswald, Iain D. H.; Parsons, Simon
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: 219 - 227
• a: 5.2311 ± 0.0005 Å
• b: 8.2292 ± 0.0007 Å
• c: 11.137 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 479.42 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No