Information card for entry 2241851

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dichloride dihydrate
• Formula: C18 H30 Cl2 N4 O2
• Calculated formula: C18 H30 Cl2 N4 O2
• SMILES: C1CC([NH2+]Cc2ccncc2)CCC1[NH2+]Cc1ccncc1.[Cl-].O.[Cl-].O
• Title of publication: Crystal structure of <i>N</i>,<i>N</i>'-bis(pyridin-4-ylmethyl)cyclohexane-1,4-diammonium dichloride dihydrate
• Authors of publication: Moon, Suk-Hee; Kang, Donghyun; Park, Ki-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 10
• Pages of publication: 1453 - 1455
• a: 8.2739 ± 0.0002 Å
• b: 17.4955 ± 0.0005 Å
• c: 7.2365 ± 0.0002 Å
• α: 90°
• β: 108.756 ± 0.001°
• γ: 90°
• Cell volume: 991.9 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes