Information card for entry 2234798

Structure parameters

• Common name: All-cis-4,6-diamino-cyclohexane-1,2,3-triol dihydrochloride
• Chemical name: 1,3-diammonio-1,2,3-trideoxy-<i>cis</i>-inositol dichloride
• Formula: C6 H16 Cl2 N2 O3
• Calculated formula: C6 H16 Cl2 N2 O3
• SMILES: [NH3+][C@H]1[C@@H](O)C(O)[C@@H](O)[C@@H]([NH3+])C1.[Cl-].[Cl-]
• Title of publication: Redetermination of 1,3-diammonio-1,2,3-trideoxy-<i>cis</i>-inositol dichloride
• Authors of publication: Neis, Christian; Merten, Günter J.; Altenhofer, Philipp; Hegetschweiler, Kaspar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1411 - o1412
• a: 7.7899 ± 0.0004 Å
• b: 10.1254 ± 0.0005 Å
• c: 13.0136 ± 0.0007 Å
• α: 90°
• β: 91.156 ± 0.002°
• γ: 90°
• Cell volume: 1026.25 ± 0.09 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes