Information card for entry 7114845

Structure parameters

• Common name: sodium[2.2.2]cryptand cyclotriveratrylene cobalticarborane acetonitrile clathrate
• Formula: C50 H89.5 B18 Co N2.5 Na O12
• Calculated formula: C50 H89.5 B18 Co N2.5 Na O12
• SMILES: [Co]12345678([BH]9%10%11[BH]%12%131[BH]1%142[BH]2%15%16[BH]%17%18%19[BH]%209([BH]9%10%12[BH]%1312[BH]%15%17%209)[CH]5%11%18[CH]6%14%16%19)[BH]125[BH]693[BH]3%104[BH]4%11%12[BH]%13%14%15[BH]%161([BH]126[BH]934[BH]%11%13%161)[CH]75%14[CH]8%10%12%15.[Na]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]7CC[O]6CC8)CC[O]4CC[O]5CC9.O(C)c1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2.CC#N
• 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: 16.5391 ± 0.0007 Å
• b: 12.7151 ± 0.0003 Å
• c: 29.6858 ± 0.0012 Å
• α: 90°
• β: 92.349 ± 0.001°
• γ: 90°
• Cell volume: 6237.6 ± 0.4 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.127
• Weighted residual factors for significantly intense reflections: 0.2552
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No