Information card for entry 2227736

Structure parameters

• Common name: 9-<i>O</i>-Ethylberberrubinium iodide monohydrate
• Chemical name: 9-ethoxy-10-methoxy-5,6-dihydro-1,3-dioxolo[4,5-<i>g</i>]isoquinolino[3,2-\ <i>a</i>]isoquinolin-7-ium iodide monohydrate
• Formula: C42 H42 I2 N2 O9
• Calculated formula: C42 H42 I2 N2 O9
• Title of publication: 9-<i>O</i>-Ethylberberrubinium iodide monohydrate
• Authors of publication: Grundt, Peter; Pernat, Jennifer; Krivogorsky, Bogdana; Halverson, Melanie A.; Berry, Steven M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2585 - o2586
• a: 11.036 ± 0.003 Å
• b: 13.449 ± 0.004 Å
• c: 14.086 ± 0.004 Å
• α: 80.442 ± 0.006°
• β: 71.121 ± 0.005°
• γ: 76.875 ± 0.005°
• Cell volume: 1916.8 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0901
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections: 0.1947
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9565
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes