Information card for entry 7706645

Structure parameters

• Formula: C22 H40 B11 N O2
• Calculated formula: C22 H40 B11 N O2
• SMILES: O(c1cc[n](cc1)[B]1234[BH]567[BH]89%10[C]%11%12%13(CCc%14ccc(OC)cc%14)[BH]%1468[BH]615[BH]1%11%14[BH]536[BH]364[BH]279[BH]%10%123[BH]%13156)CCCCCCC
• Title of publication: Polar derivatives of [<i>closo</i>-1-CB₉H₁₀]^- and [<i>closo</i>-1-CB₁₁H₁₂]^- anions as high Δ<i>ε</i> additives to a nematic host: a comparison of the CH₂CH₂ and COO linking groups.
• Authors of publication: Jakubowski, Rafał; Pecyna, Jacek; Ali, Muhammad O.; Pietrzak, Anna; Friedli, Andrienne C.; Kaszyński, Piotr
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 3671 - 3681
• a: 11.8514 ± 0.0002 Å
• b: 10.6647 ± 0.0001 Å
• c: 21.6459 ± 0.0003 Å
• α: 90°
• β: 94.266 ± 0.001°
• γ: 90°
• Cell volume: 2728.28 ± 0.06 ų
• Cell temperature: 100.2 ± 0.5 K
• Ambient diffraction temperature: 100.2 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0359
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No