Information card for entry 2238527

Structure parameters

• Chemical name: {[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-κ^2^<i>S</i>,<i>S</i>'}(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)potassium
• Formula: C21 H35 K N2 O6 S2
• Calculated formula: C21 H35 K N2 O6 S2
• SMILES: [K]123456(SC(=[S]1)N(Cc1ccncc1)CC)[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC1
• Title of publication: {[Ethyl(pyridin-4-ylmethyl)carbamothioyl]sulfanido-κ^2^<i>S</i>,<i>S</i>'}(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)potassium
• Authors of publication: Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: m479 - m480
• a: 17.077 ± 0.003 Å
• b: 17.816 ± 0.003 Å
• c: 8.5107 ± 0.0017 Å
• α: 90°
• β: 96.01 ± 0.003°
• γ: 90°
• Cell volume: 2575.1 ± 0.8 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 6
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes