Information card for entry 7214376

Structure parameters

• Formula: C24 H44 Br4 N4 O8
• Calculated formula: C24 H43 Br4 N4 O8
• SMILES: [Br-].[Br-].[Br-].[Br-].[NH3+]c1ccc(cc1)OCC[NH+](CCOc1ccc([NH3+])cc1)CCOc1ccc([NH3+])cc1.O.O.O.O.O
• 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: 12.6464 ± 0.0004 Å
• b: 11.5355 ± 0.0004 Å
• c: 24.2735 ± 0.0008 Å
• α: 90°
• β: 104.935 ± 0.002°
• γ: 90°
• Cell volume: 3421.5 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No