Information card for entry 7214377

Structure parameters

• Formula: C24 H37.5 I4 N4 O4.75
• Calculated formula: C24 H36 I4 N4 O4.75
• SMILES: [I-].[I-].[I-].[I-].[NH+](CCOc1ccc([NH3+])cc1)(CCOc1ccc([NH3+])cc1)CCOc1ccc([NH3+])cc1.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: 12.6814 ± 0.0006 Å
• b: 13.0383 ± 0.0006 Å
• c: 20.9938 ± 0.001 Å
• α: 75.377 ± 0.002°
• β: 87.245 ± 0.002°
• γ: 88.453 ± 0.002°
• Cell volume: 3354.5 ± 0.3 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: 0.0965
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No