Information card for entry 8107246

Structure parameters

• Formula: C28 H53.5 K N5.5 O6
• Calculated formula: C28 H53.5 K N5.5 O6
• SMILES: C(CNc1c(cccc1)C)[N-]c1c(cccc1)C.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]23456([NH3])[NH3].N.N
• Title of publication: Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ 6O6)potassium(2-methylphenylamino)ethyl-2-methylphenylamide ammoniate (1/3.5), [K(18-crown-6)](o-CH3C6H4)NH(CH2)2N(o-CH3C6H4) 3.5 NH3, C28H53.5KN5.5O6
• Authors of publication: Wallach, Christoph; Klein, Wilhelm; Fässler, Thomas F.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 5
• Pages of publication: 897 - 901
• a: 18.7986 ± 0.0012 Å
• b: 8.3431 ± 0.0006 Å
• c: 22.4638 ± 0.0016 Å
• α: 90°
• β: 100.554 ± 0.005°
• γ: 90°
• Cell volume: 3463.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No