Information card for entry 2018240

Structure parameters

• Common name: succinylcholinium diiodide
• Chemical name: trimethyl[2-({4-oxo-4-[2-(trimethylazaniumyl)ethoxy]butanoyl}oxy)ethyl]azanium diiodide
• Formula: C14 H30 I2 N2 O4
• Calculated formula: C14 H30 I2 N2 O4
• SMILES: [I-].[I-].C(C(=O)OCC[N+](C)(C)C)CC(=O)OCC[N+](C)(C)C
• Title of publication: A new polymorph of succinylcholinium diiodide: comparison of succinylcholinium structures
• Authors of publication: Pažout, Richard; Maixner, Jaroslav; Dušek, Michal; Kratochvíl, Bohumil
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o391 - o393
• a: 11.6138 ± 0.0002 Å
• b: 13.0673 ± 0.0003 Å
• c: 13.9152 ± 0.0003 Å
• α: 90°
• β: 92.617 ± 0.0015°
• γ: 90°
• Cell volume: 2109.58 ± 0.08 ų
• Cell temperature: 150.6 K
• Ambient diffraction temperature: 150.6 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: 0.0215
• Residual factor for significantly intense reflections: 0.0187
• Weighted residual factors for significantly intense reflections: 0.0371
• Weighted residual factors for all reflections included in the refinement: 0.0376
• Goodness-of-fit parameter for all reflections included in the refinement: 2.41
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes