Information card for entry 7225583

Structure parameters

• Formula: C58 H96 Br3 I3 N4 O10
• Calculated formula: C58 H96 Br3 I3 N4 O10
• SMILES: c12c(c(c(c(c1)C(CCC)c1c(c(c(c(c1)C(CCC)c1c(c(c(c(c1)C(CCC)c1c(c(c(c(c1)C2CCC)O)C[NH2+]CCC)O)O)C[NH2+]CCC)O)O)C[NH2+]CCC)O)O)C[NH2+]CCC)O.I[I-]I.CO.CO.[Br-].[Br-].[Br-]
• Title of publication: N-Alkyl ammonium resorcinarene polyiodides
• Authors of publication: Pan, Fangfang; Beyeh, Ngong Kodiah; Ras, Robin H. A.; Rissanen, Kari
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5724
• a: 15.0087 ± 0.0004 Å
• b: 27.3833 ± 0.0005 Å
• c: 16.3215 ± 0.0004 Å
• α: 90°
• β: 91.343 ± 0.002°
• γ: 90°
• Cell volume: 6706.1 ± 0.3 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0994
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1935
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No