Information card for entry 7214374

Structure parameters

• Formula: C24 H34 Cl4 N4 O3
• Calculated formula: C24 H34 Cl4 N4 O3
• SMILES: C(COc1ccc(cc1)[NH3+])[NH+](CCOc1ccc(cc1)[NH3+])CCOc1ccc(cc1)[NH3+].[Cl-].[Cl-].[Cl-].[Cl-]
• Title of publication: Hydrated anion glued capsular and non-capsular assembly of a tripodal host: Solid state recognition of bromide–water [Br5–(H2O)6]5− and iodide–water [I2–(H2O)4]2− clusters in cationic tripodal receptor
• Authors of publication: Hoque, Md. Najbul; Das, Gopal
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 4447
• a: 12.7399 ± 0.0008 Å
• b: 12.7399 ± 0.0008 Å
• c: 62.039 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8720.2 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No