Information card for entry 4503118

Structure parameters

• Chemical name: 5,7,N,N,N,N',N',N'-octamethyl-1,3-diaminoadamantane dibromide dihydrate
• Formula: C18 H40 Br2 N2 O2
• Calculated formula: C18 H40 Br2 N2 O2
• SMILES: [Br-].[Br-].[N+](C12CC3([N+](C)(C)C)CC(CC(C1)(C3)C)(C2)C)(C)(C)C.O.O
• 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: 9.154 ± 0.001 Å
• b: 14.825 ± 0.002 Å
• c: 16.722 ± 0.002 Å
• α: 108.774 ± 0.002°
• β: 90.969 ± 0.002°
• γ: 90.791 ± 0.002°
• Cell volume: 2147.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0559
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No