Information card for entry 1552334

Structure parameters

• Formula: C60 H84 B F20 N2 Si4 Sm
• Calculated formula: C60 H84 B F20 N2 Si4 Sm
• SMILES: [Sm](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
• 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: 19.9284 ± 0.0003 Å
• b: 17.0513 ± 0.0002 Å
• c: 21.1049 ± 0.0004 Å
• α: 90°
• β: 114.818 ± 0.002°
• γ: 90°
• Cell volume: 6509.2 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 7
• 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: 0.0405
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No