Information card for entry 7157935

Structure parameters

• Formula: C6 H8 I N O
• Calculated formula: C6 H8 I N O
• SMILES: Oc1c[n+](ccc1)C.[I-]
• Title of publication: Simple acyclic molecules containing a single charge-assisted O-H group can recognize anions in acetonitrile : water mixtures.
• Authors of publication: Goodwin, Rosemary J.; Blyth, Mitchell T.; Fung, Alfred K. K.; Smith, Leesa M.; Norcott, Philip L.; Tanovic, Sara; Coote, Michelle L.; White, Nicholas G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 2794 - 2803
• a: 8.1689 ± 0.0002 Å
• b: 30.7155 ± 0.0007 Å
• c: 16.3945 ± 0.0004 Å
• α: 90°
• β: 103.292 ± 0.003°
• γ: 90°
• Cell volume: 4003.38 ± 0.17 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0444
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9294
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No