Information card for entry 2243429

Structure parameters

• Chemical name: Aqua(<i>tert</i>-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)‒(<i>tert</i>-butylcyanamidato)(1,4,7,10,13,16-hexaoxacyclooctadecane)potassium(I)‒<i>N</i>,<i>N</i>'-di-<i>tert</i>-butylcarbodiimide (1/1/1)
• Formula: C43 H88 K2 N6 O14
• Calculated formula: C43 H88 K2 N6 O14
• SMILES: [K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([OH2])N=C=NC(C)(C)C.[K]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)N=C=NC(C)(C)C.O=C(NC(C)(C)C)NC(C)(C)C
• Title of publication: Reductive cleavage of <i>N</i>,<i>N</i>'-di-<i>tert</i>-butylcarbodiimide generates <i>tert</i>-butylcyanamide ligands, (Me~3~CNCN)^{-^}, that bind potassium both end-on and side-on in the same single crystal
• Authors of publication: Chung, Amanda B.; Ziller, Joseph W.; Evans, William J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 7
• Pages of publication: 1047 - 1050
• a: 21.1326 ± 0.001 Å
• b: 8.547 ± 0.0004 Å
• c: 29.9188 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5403.9 ± 0.4 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes