Information card for entry 2243975

Structure parameters

• Chemical name: 1,1'-(Pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium] dichloride dihydrate
• Formula: C19 H27 Cl2 N5 O2
• Calculated formula: C19 H27 Cl2 N5 O2
• SMILES: c1cccc(C[NH2+]Cc2cccc(C[NH2+]Cc3ccccn3)n2)n1.[Cl-].[Cl-].O.O
• Title of publication: Crystal structure of 1,1'-(pyridine-2,6-diyl)bis[<i>N</i>-(pyridin-2-ylmethyl)methanaminium] dichloride dihydrate
• Authors of publication: Merabet, Layachi; Tassé, Marine; Mallet-Ladeira, Sonia; Kaboub, Lakhemici; Malfant, Isabelle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1296 - 1298
• a: 7.1579 ± 0.0006 Å
• b: 8.8119 ± 0.0007 Å
• c: 17.415 ± 0.0013 Å
• α: 80.357 ± 0.003°
• β: 80.805 ± 0.003°
• γ: 68.919 ± 0.003°
• Cell volume: 1004.51 ± 0.14 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0941
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes