Information card for entry 7706515

Structure parameters

• Formula: C15 H51 B27 Co3 Na O7 S
• Calculated formula: C15 H51 B27 Co3 Na O7 S
• SMILES: [Co]12345678[Co]9%10%11%12%13%14%15[Co]%16%17%18%19%201([S]29)[O]3%10[Na]123([O](CC[O]1C)[B]19%10%13[CH]%13%21%11[CH]%11%22%12[BH]%12%23%21[BH]%211%13[BH]1%13%10[BH]%10%159[BH]9%14%11[BH]%11%22%23[BH]%12%211[BH]%13%109%11)([O](CC[O]2C)[B]129%18[CH]%10%11%16[CH]%12%13%17[BH]%14%15%11[BH]%111%10[BH]1%109[BH]9%202[BH]2%19%12[BH]%12%13%15[BH]%14%111[BH]%1092%12)[O](CC[O]3C)[B]1236[CH]694[CH]4%105[BH]5%119[BH]916[BH]163[BH]382[BH]274[BH]4%10%11[BH]591[BH]6324
• Title of publication: The unexpected reactivity of 9-iodo-nido-carborane: from nucleophilic substitution reactions to the synthesis of tricobalt tris(dicarbollide) Na[4,4',4''-(MeOCH₂CH₂O)₃-3,3',3''-Co₃(μ³-O)(μ³-S)(1,2-C₂B₉H₁₀)₃].
• Authors of publication: Stogniy, Marina Yu; Anufriev, Sergey A.; Shmal'ko, Akim V.; Antropov, Sergey M.; Anisimov, Aleksei A.; Suponitsky, Kyrill Yu; Filippov, Oleg A.; Sivaev, Igor B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 2671 - 2688
• a: 11.0438 ± 0.0009 Å
• b: 32.17 ± 0.003 Å
• c: 11.5494 ± 0.0009 Å
• α: 90°
• β: 106.855 ± 0.002°
• γ: 90°
• Cell volume: 3927 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No