Information card for entry 7201911

Structure parameters

• Formula: C8 H14 Cl N
• Calculated formula: C8 H14 Cl N
• SMILES: [Cl-].[N+]1(CCCC1)(C)CC#C
• Title of publication: Syntheses, crystal structures, and polymorphism of quaternary pyrrolidinium chlorides
• Authors of publication: Laus, Gerhard; Bentivoglio, Gino; Kahlenberg, Volker; Griesser, Ulrich J.; Schottenberger, Herwig; Nauer, Gerhard
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 748
• a: 8.4849 ± 0.0014 Å
• b: 8.1271 ± 0.0016 Å
• c: 13.501 ± 0.002 Å
• α: 90°
• β: 100.408 ± 0.013°
• γ: 90°
• Cell volume: 915.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0308
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0713
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No