Information card for entry 2241934

Structure parameters

• Common name: Acetatoaqua(18-crown-6)potassium acetic acid monosolvate
• Chemical name: (Acetato-κ^2^<i>O</i>,<i>O</i>')aqua(1,4,7,10,13,16-hexaoxacyclooctadecane-\ κ^6^<i>O</i>)potassium acetic acid monosolvate
• Formula: C16 H33 K O11
• Calculated formula: C16 H33 K O11
• SMILES: C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]123456(OC(=[O]1)C)[OH2].C(=O)(C)O
• Title of publication: Crystal structures of two solvates of (18-crown-6)potassium acetate
• Authors of publication: Liebing, Phil; Zaeni, Ahmad; Olbrich, Falk; Edelmann, Frank T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1757 - 1761
• a: 11.3233 ± 0.0001 Å
• b: 8.545 ± 0.0001 Å
• c: 23.3869 ± 0.0003 Å
• α: 90°
• β: 99.053 ± 0.001°
• γ: 90°
• Cell volume: 2234.67 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0581
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes