Information card for entry 4306294

Structure parameters

• Formula: C32 H98 B54 Co3 Na3 O11
• Calculated formula: C32 H98 B54 Co3 Na3 O11
• SMILES: [Co]12345678([CH]9%10%11[CH]%12%131[BH]1%14%11[BH]%11%15%10[BH]%1029[B]294([BH]43%12[BH]3%13%14[BH]%121%15[BH]%11%102[BH]943%12)[O]1CC[O]2CC[O](c3cc(cc(c3)[O]3CC[O]4CC[O]([B]9%10%11%12[Co]%13%14%15%16%17%18%19([CH]%20%21%22[CH]%23%24%13[BH]%13%25%22[BH]%22%26%21[BH]9%14%20[BH]9%11%22[BH]%11%13%26[BH]%13%24%25[BH]%10%15%23[BH]%129%11%13)[CH]9%10%11[CH]%12%13%16[BH]%14%15%11[BH]%11%16%10[BH]%10%179[BH]9%17%19[BH]%19%18%12[BH]%12%13%15[BH]%13%14%16[BH]%11%109[BH]%17%19%12%13)[Na]34)[O]3CC[O]4CC[O]([B]9%10%11%12[Co]%13%14%15%16%17%18%19([CH]%20%21%22[CH]%23%24%13[BH]%13%25%22[BH]%22%26%21[BH]9%14%20[BH]9%11%22[BH]%11%13%26[BH]%13%24%25[BH]%10%15%23[BH]%129%11%13)[CH]9%10%11[CH]%12%13%16[BH]%14%15%11[BH]%11%16%10[BH]%10%179[BH]9%17%19[BH]%19%18%12[BH]%12%13%15[BH]%13%14%16[BH]%11%109[BH]%17%19%12%13)[Na]34[OH2])[Na]12[OH]CC)[CH]123[CH]495[BH]5%103[BH]3%112[BH]261[BH]168[BH]874[BH]49%10[BH]75%11[BH]321[BH]6847
• Title of publication: Metallacarboranes as Building Blocks for Polyanionic Polyarmed Aryl-Ether Materials
• Authors of publication: Pau Farràs; Francesc Teixidor; Raikko Kivekäs; Reijo Sillanpää; Clara Viñas; Bohumir Grüner; Ivana Cisarova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9497 - 9508
• a: 13.389 ± 0.0001 Å
• b: 20.159 ± 0.0002 Å
• c: 27.548 ± 0.0002 Å
• α: 90°
• β: 97.569 ± 0.0005°
• γ: 90°
• Cell volume: 7370.66 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No