Information card for entry 1546685

Structure parameters

• Chemical name: 1-Allyl-2,3-cyclopentenopyridinium chloride
• Formula: C11 H14 Cl N
• Calculated formula: C11 H14 Cl N
• SMILES: [Cl-].[n+]1(cccc2c1CCC2)CC=C
• Title of publication: 1-Allyl-2,3-cyclopentenopyridinium chloride
• Authors of publication: Partl, Gabriel; Bentivoglio, Gino; Laus, Gerhard; Gelbrich, Thomas; Wurst, Klaus; Huppertz, Hubert; Schottenberger, Herwig
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 5
• Pages of publication: x170669
• a: 8.1093 ± 0.0003 Å
• b: 9.1624 ± 0.0005 Å
• c: 14.6575 ± 0.0007 Å
• α: 90°
• β: 94.241 ± 0.003°
• γ: 90°
• Cell volume: 1086.08 ± 0.09 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes