Information card for entry 4076020

Structure parameters

• Formula: C22 H54 B10 Cl N2 Na O3 Zr
• Calculated formula: C22 H54 B10 Cl N2 Na O3 Zr
• SMILES: [Zr]12345678([Cl][Na]([O]9CCCC9)([O]9CCCC9)[O]9CCCC9)[BH]9%10%11[BH]%12%137[C]74(CC[N]2(C)C)[BH]246[BH]6%145[C]53(CC[N]1(C)C)[BH]18%11[BH]365[BH]562%14[BH]%1274[BH]9%135[BH]%10136
• Title of publication: Functional Sidearm Promoted Electron-Transfer Reactions: A New Route to Metallacarboranes Incorporating theη7-arachno-Carboranyl Ligands
• Authors of publication: Cheung, Mak-Shuen; Chan, Hoi-Shan; Bi, Siwei; Lin, Zhenyang; Xie, Zuowei
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4333
• a: 9.939 ± 0.002 Å
• b: 22.339 ± 0.005 Å
• c: 15.553 ± 0.003 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 3453.2 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0912
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No