Information card for entry 4503117

Structure parameters

• Chemical name: N,N,N,N',N',N'-hexamethyl-1,3-diaminoadamantane diiodide monohydrate
• Formula: C16 H34 I2 N2 O
• Calculated formula: C16 H34 I2 N2 O
• SMILES: [I-].[I-].O.[N+](C12CC3([N+](C)(C)C)CC(CC(C1)C3)C2)(C)(C)C
• 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: 9.64 ± 0.001 Å
• b: 13.982 ± 0.002 Å
• c: 15.601 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2102.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No