Information card for entry 4516265

Structure parameters

• Formula: C35.5 H53 I N O6.5
• Calculated formula: C35.5 H53 I N O6.5
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.Oc1c(O)c(O)cc(c1)c1ccc(cc1)c1cc(O)c(O)c(O)c1.[I-].O=C(C)C
• Title of publication: Layered 2D Sheetlike Supramolecular Polymers Formed by O‒H···Anion Hydrogen Bonds
• Authors of publication: White, Nicholas G.; Carta, Veronica; MacLachlan, Mark J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1540
• a: 14.028 ± 0.005 Å
• b: 19.233 ± 0.006 Å
• c: 14.064 ± 0.005 Å
• α: 90°
• β: 107.618 ± 0.006°
• γ: 90°
• Cell volume: 3616 ± 2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for all reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No