Information card for entry 4112156

Structure parameters

• Formula: C47 H31 B F20 O Si Zr
• Calculated formula: C47 H31 B F20 O Si Zr
• SMILES: [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.[cH]12[cH]3[cH]4[cH]5[c]61[Si](C)(C)[c]17[cH]8[cH]9[cH]%10[cH]1[Zr]23456789%10(C)[O]1CCCC1.c1ccccc1
• Title of publication: NOE and PGSE NMR Spectroscopic Studies of Solution Structure and Aggregation in Metallocenium Ion-Pairs
• Authors of publication: Cristiano Zuccaccia; Nicholas G. Stahl; Alceo Macchioni; Ming-Chou Chen; John A. Roberts; Tobin J. Marks
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1448 - 1464
• a: 16.037 ± 0.003 Å
• b: 16.263 ± 0.003 Å
• c: 18.351 ± 0.003 Å
• α: 90°
• β: 104.515 ± 0.003°
• γ: 90°
• Cell volume: 4633.4 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.1196
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No