Information card for entry 7706642

Structure parameters

• Formula: C22 H38 B9 N O2
• Calculated formula: C22 H38 B9 N O2
• SMILES: O(c1ccc(CC[C]234[BH]567[BH]892[BH]2%103[BH]345[BH]45%10[BH]%1082[BH]279[BH]634[B]5%102[n]2ccc(OCCCCCCC)cc2)cc1)C
• 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: 23.8163 ± 0.0003 Å
• b: 12.2163 ± 0.0002 Å
• c: 18.5121 ± 0.0002 Å
• α: 90°
• β: 102.136 ± 0.001°
• γ: 90°
• Cell volume: 5265.67 ± 0.12 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 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: 0.0594
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No