Information card for entry 2009976

Structure parameters

• Formula: C19 H27 Cl3 K N3 O12
• Calculated formula: C19 H27 Cl3 K N3 O12
• SMILES: [K]12345([O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6)ON(=O)=C1C=C(C(C(=C1)N(=O)=O)C(Cl)(Cl)Cl)N(=O)=O
• Title of publication: The 18-crown-6 potassium salt of a Meissenheimer anion, [K(C~7~H~3~Cl~3~N~3~O~6~)(C~12~H~24~O~6~)]
• Authors of publication: Barnes, John C.; Main, Jenifer; Paton, John D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 8
• Pages of publication: 1247 - 1249
• a: 11.676 ± 0.003 Å
• b: 11.845 ± 0.003 Å
• c: 13.11 ± 0.004 Å
• α: 72.59 ± 0.03°
• β: 61.72 ± 0.03°
• γ: 63.44 ± 0.02°
• Cell volume: 1419.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections: 0.1387
• Weighted residual factors for significantly intense reflections: 0.093
• Goodness-of-fit parameter for all reflections: 0.334
• Goodness-of-fit parameter for significantly intense reflections: 0.332
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No