Information card for entry 1552336

Structure parameters

• Formula: C61 H86 B Cl2 F20 N2 Si4 Yb
• Calculated formula: C61 H86 B Cl2 F20 N2 Si4 Yb
• SMILES: [Yb](N([Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)N([Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.ClCCl
• Title of publication: Electronic Structures of Bent Lanthanide(III) Complexes with Two N-Donor Ligands
• Authors of publication: Nicholas, Hannah; Vonci, Michele; Goodwin, Conrad Alexander Phillip; Loo, Song Wei; Murphy, Siobhan; Cassim, Daniel; Winpenny, Richard E. P.; McInnes, Eric J. L.; Chilton, Nicholas F.; Mills, David P.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.062 ± 0.0003 Å
• b: 25.9262 ± 0.0006 Å
• c: 16.7464 ± 0.0003 Å
• α: 90°
• β: 92.749 ± 0.002°
• γ: 90°
• Cell volume: 6965.6 ± 0.2 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.1003
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No