Information card for entry 7231318

Structure parameters

• Formula: C13 H29 Cl I3 N
• Calculated formula: C13 H29 Cl I3 N
• Title of publication: Resolving the halogen vs. hydrogen bonding dichotomy in solutions: intermolecular complexes of trihalomethanes with halide and pseudohalide anions.
• Authors of publication: Watson, Brandon; Grounds, Olivia; Borley, William; Rosokha, Sergiy V.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 34
• Pages of publication: 21999 - 22007
• a: 8.7174 ± 0.0005 Å
• b: 8.8068 ± 0.0005 Å
• c: 13.2169 ± 0.0007 Å
• α: 90°
• β: 97.763 ± 0.003°
• γ: 90°
• Cell volume: 1005.39 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.86 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.0614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No