Information card for entry 4503115

Structure parameters

• Chemical name: 1,3-diaminoadamantane dihydrochloride
• Formula: C10 H20 Cl2 N2
• Calculated formula: C10 H20 Cl2 N2
• SMILES: [Cl-].[Cl-].[NH3+]C12CC3([NH3+])CC(CC(C1)C3)C2
• Title of publication: The Effect of Environment on Molecular Structure: The Crystalline-State Stereochemistry ofN-Methylated Adamantane 1,3-Diammonium Salts
• Authors of publication: Ergaz, Itzhak; Toscano, Rubén Alfredo; Delgado, Guillermo; Steinberg, Avital; Glaser, Robert
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 1399
• a: 10.9101 ± 0.0011 Å
• b: 15.5148 ± 0.0015 Å
• c: 7.2463 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1226.6 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No