Information card for entry 2223961

Structure parameters

• Chemical name: 1-(3-Phenylprop-2-ynyl)pyrrolidinium chloride
• Formula: C13 H16 Cl N
• Calculated formula: C13 H16 Cl N
• SMILES: c1(ccccc1)C#CC[NH+]1CCCC1.[Cl-]
• Title of publication: 1-(3-Phenylprop-2-ynyl)pyrrolidinium chloride
• Authors of publication: Pang, Tao; Lu, Hui; Pang, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2806
• a: 10.9504 ± 0.0002 Å
• b: 11.3553 ± 0.0003 Å
• c: 11.1951 ± 0.0002 Å
• α: 90°
• β: 117.008 ± 0.001°
• γ: 90°
• Cell volume: 1240.24 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0693
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1564
• Weighted residual factors for all reflections included in the refinement: 0.1578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes