Information card for entry 7011395

Structure parameters

• Common name: {sodium[2.2.2]cryptate}{carborane}tris{Ni(TMTAA)}
• Chemical name: {sodium 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 N14 Na Ni3 O6
• Calculated formula: C84.96 H114 B11.04 N14 Na Ni3 O6
• SMILES: [CH]1234[BH]567[BH]89%10[BH]%11%126[BH]615[BH]15%12[BH]%12%13%14[BH]8%111[BH]19%13[BH]2%12([BH]37%101)[BH]465%14.c12ccccc1[N]1=C(C)C=C(N3c4c(cccc4)N4[Ni]13[N]2=C(C)C=C4C)C.[Ni]123[N]4=C(C)C=C(C)N3c3ccccc3[N]2=C(C=C(C)N1c1c4cccc1)C.[Ni]123[N]4=C(C)C=C(C)N3c3ccccc3[N]2=C(C=C(C)N1c1c4cccc1)C.C1C[O]2CC[O]3CC[N]45CC[O]6CC[O]7CC[N]81CC[O]1CC[O](CC4)[Na]1235678
• 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: 18.048 ± 0.0001 Å
• b: 18.048 ± 0.0001 Å
• c: 45.4396 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 12818.1 ± 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: 0.0297
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No