Information card for entry 7114846

Structure parameters

• Common name: sodium[2.2.2]cryptate cyclotriveratrylene carborane chloroform clathrate
• Formula: C49 H81 B11 Cl9 N2 Na O12
• Calculated formula: C49 H81 B11 Cl9 N2 Na O12
• SMILES: ClC(Cl)Cl.O(c1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2)C.[N]123[Na]456789[N](CC[O]5CC[O]4CC1)(CC[O]6CC[O]7CC2)CC[O]9CC[O]8CC3.[BH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]3%12%13[BH]%145([BH]568[BH]691[BH]%1023[BH]%12%1456)[CH]47%11%13.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Solid state supramolecular assemblies of charged supermolecules (Na[2.2.2]cryptate)+ and anionic carboranes with host cyclotriveratrylene
• Authors of publication: Hardie, Michaele J.; Raston, Colin L.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 905
• a: 13.5449 ± 0.0002 Å
• b: 25.384 ± 0.0004 Å
• c: 19.4565 ± 0.0004 Å
• α: 90°
• β: 94.084 ± 0.001°
• γ: 90°
• Cell volume: 6672.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1427
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No