Information card for entry 4076019

Structure parameters

• Formula: C21 H51 B10 Cl N Na O4 Zr
• Calculated formula: C21 H51 B10 Cl N Na O4 Zr
• SMILES: [Zr]12345678([Cl][Na]([O]9CCCC9)([O]9CCCC9)[O]9CCCC9)[BH]9%10%11[C]%123(CC[N]4(C)C)[BH]346[BH]6%135[C]52(CC[O]1C)[BH]127[BH]78%10[BH]89%10[BH]93%13([BH]651[BH]279%10)[BH]%11%1248
• 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: 9.8903 ± 0.0008 Å
• b: 15.1185 ± 0.0013 Å
• c: 22.7279 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3398.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1206
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No