Information card for entry 8101587

Structure parameters

• Formula: C6 H16 Cl2 N2 O3
• Calculated formula: C6 H16 Cl2 N2 O3
• SMILES: [C@@H]1([C@@H](O)[C@@H](O)C[NH2+]1)[C@H](CO)[NH3+].[Cl-].[Cl-]
• Title of publication: Crystal structure of 5-amino-1,4,5-trideoxy-1,4-imino-L-mannitol bis (hydrochloride), C~6~H~16~Cl~2~N~2~O~3~
• Authors of publication: Henkel, Sonja; Kieß, Frank-Michael; Jäger, Volker
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 1999
• Journal volume: 214
• Journal issue: 4
• Pages of publication: 569 - 570
• a: 7.6 ± 0.001 Å
• b: 9.184 ± 0.001 Å
• c: 7.9 ± 0.001 Å
• α: 90°
• β: 112.46 ± 0.01°
• γ: 90°
• Cell volume: 509.58 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0666
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No