Information card for entry 2010130

Structure parameters

• Common name: Ethoxycarbonylcholine Picrate Hemihydrate
• Chemical name: Ethoxycarbonylcholine Picrate Hemihydrate
• Formula: C14 H21 N4 O10.5
• Calculated formula: C14 H21 N4 O10.5
• SMILES: CCOC(=O)OCC[N+](C)(C)C.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.O
• Title of publication: Ethoxycarbonylcholine picrate hemihydrate
• Authors of publication: Frydenvang, Karla; Trickey, Peter; Jensen, Birthe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1839 - 1841
• a: 11.623 ± 0.003 Å
• b: 7.432 ± 0.002 Å
• c: 21.197 ± 0.005 Å
• α: 90°
• β: 102.86 ± 0.02°
• γ: 90°
• Cell volume: 1785.1 ± 0.8 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.1287
• Weighted residual factors for significantly intense reflections: 0.1073
• Goodness-of-fit parameter for all reflections: 1.116
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No