Information card for entry 7201909

Structure parameters

• Formula: C8 H18 Cl N
• Calculated formula: C8 H18 Cl N
• SMILES: [Cl-].[N+]1(CCCC1)(C)CCC
• 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: 10.0354 ± 0.0011 Å
• b: 13.254 ± 0.002 Å
• c: 14.6231 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1945 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P n a b
• Hall space group symbol: -P 2bc 2n
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No