Information card for entry 7249603

Structure parameters

• Formula: C21 H30 Cl3 N3 O3 S
• Calculated formula: C21 H30 Cl3 N3 O3 S
• Title of publication: Complexes of N-chloroquinuclidinium with chloride: strong halogen bonding via chlorine atoms
• Authors of publication: Hardin, Maison; Zeller, Matthias; Rosokha, Sergiy V.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 48
• Pages of publication: 6784 - 6788
• a: 11.2805 ± 0.0014 Å
• b: 10.9819 ± 0.0018 Å
• c: 38.981 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4829 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No