Information card for entry 7011394

Structure parameters

• Common name: {potassium[2.2.2]cryptate}{carborane}tris{Ni(TMTAA)}
• Chemical name: {potassium 4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane} {carbadodecaborane(12)} tris-{5,7,12,14-tetramethyldibenzo[b,i]-1,4,8,11, tetraazacyclotetrdecinenickel(II)}
• Formula: C85 H114 B11 K N14 Ni3 O6
• Calculated formula: C84.96 H114 B11.04 K N14 Ni3 O6
• Title of publication: Mineralomimetic host‒guest chemistry: the encapsulation of [M+⊂[2.2.2]cryptate] (M = Na, K) by saddle shaped Ni(II) macrocycles
• Authors of publication: Michaele J. Hardie; Nino Malic; Colin L. Raston
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 295 - 296
• a: 18.0689 ± 0.0002 Å
• b: 18.0689 ± 0.0002 Å
• c: 46.1059 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13036.2 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 161
• Hermann-Mauguin space group symbol: R 3 c :H
• Hall space group symbol: R 3 -2"c
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No