Information card for entry 7214375

Structure parameters

• Formula: C24 H39 Cl4 N4 O5.5
• Calculated formula: C24 H38 Cl4 N4 O5.5
• SMILES: C(COc1ccc(cc1)[NH3+])[NH+](CCOc1ccc([NH3+])cc1)CCOc1ccc([NH3+])cc1.O.O.O.[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: 11.4963 ± 0.0006 Å
• b: 12.2339 ± 0.0006 Å
• c: 13.0811 ± 0.0008 Å
• α: 111.373 ± 0.005°
• β: 113.194 ± 0.005°
• γ: 94.457 ± 0.004°
• Cell volume: 1521.27 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0682
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.69
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No