Information card for entry 1549529

Structure parameters

• Chemical name: Tris[(pyridin-1-ium-2-yl)methyl]amine trichloride‒methanol‒water (1/1.829/0.342)
• Formula: C19.83 H29 Cl3 N4 O2.17
• Calculated formula: C19.829 H29 Cl3 N4 O2.171
• SMILES: [Cl-].[Cl-].[Cl-].OC.OC.N(Cc1[nH+]cccc1)(Cc1[nH+]cccc1)Cc1[nH+]cccc1
• Title of publication: Crystal structure of tris[(pyridin-1-ium-2-yl)methyl]amine trichloride‒methanol‒water (1/1.829/0.342)
• Authors of publication: Van Erdewyk, Martha L.; Oshin, Kayode D.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 6
• Pages of publication: x180826
• a: 11.0118 ± 0.001 Å
• b: 11.7295 ± 0.0011 Å
• c: 11.7453 ± 0.0011 Å
• α: 66.009 ± 0.004°
• β: 67.12 ± 0.004°
• γ: 66.057 ± 0.004°
• Cell volume: 1220.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1783
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes