Information card for entry 2201867

Structure parameters

• Chemical name: 1-(2-Hydroxyethyl)-4-{4,5,6,7-tetrahydro-1-[1-(2-hydroxyethyl)- pyridin-4(1H)-ylidene]-1H-inden-3-yl}pyridinium iodide
• Formula: C23 H27 I N2 O2
• Calculated formula: C23 H27 I N2 O2
• SMILES: [I-].OCCN1C=CC(C=C1)=C1C=C(c2cc[n+](cc2)CCO)C2=C1CCCC2
• Title of publication: 1-(2-Hydroxyethyl)-4-{4,5,6,7-tetrahydro-1-[1-(2-hydroxyethyl)-pyridin-4(1<i>H</i>)-ylidene]-1<i>H</i>-inden-3-yl}pyridinium iodide
• Authors of publication: Gainsford, Graeme J.; Kay, Andrew J.; Woolhouse, A. D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o589 - o590
• a: 9.052 ± 0.0018 Å
• b: 24.134 ± 0.005 Å
• c: 9.533 ± 0.0019 Å
• α: 90°
• β: 96.22 ± 0.03°
• γ: 90°
• Cell volume: 2070.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.026
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.9204 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes