Information card for entry 2017815

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(2-hydroxycyclohexyl)-<i>N</i>,<i>N</i>'- bis(2-hydroxyethyl)ethane-1,2-diaminium dichloride
• Formula: C18 H38 Cl2 N2 O4
• Calculated formula: C18 H38 Cl2 N2 O4
• SMILES: [C@H]1([C@H](CCCC1)[NH+](CCO)CC[NH+]([C@H]1[C@@H](CCCC1)O)CCO)O.[Cl-].[Cl-]
• Title of publication: <i>N</i>,<i>N</i>'-Bis(2-hydroxycyclohexyl)-<i>N</i>,<i>N</i>'-bis(2-hydroxyethyl)ethane-1,2-diaminium dichloride
• Authors of publication: de Sousa, Alvaro S.; Hlam, Zanele; Fernandes, Manuel A.; Marques, Helder M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o553 - o556
• a: 9.6668 ± 0.0003 Å
• b: 11.7616 ± 0.0004 Å
• c: 9.5471 ± 0.0003 Å
• α: 90°
• β: 97.21 ± 0.002°
• γ: 90°
• Cell volume: 1076.89 ± 0.06 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: 0.0445
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes