Information card for entry 2214924

Structure parameters

• Chemical name: (2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2'-yl)\ bis(methylcyclopentadienyl)erbium(III)
• Formula: C36 H39 Er
• Calculated formula: C36 H39 Er
• SMILES: [Er]12345678(c9c(cccc9c9c(cc(cc9C)C)C)c9c(cc(cc9C)C)C)([c]9([cH]4[cH]3[cH]2[cH]19)C)[c]1([cH]5[cH]6[cH]7[cH]81)C
• Title of publication: An unsolvated erbium organyl: (2,4,6,2'',4'',6''-hexamethyl-1,1':3';1''-terphenyl-2'-yl)bis(methylcyclopentadienyl)erbium(III)
• Authors of publication: Niemeyer, Mark
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2188 - m2188
• a: 9.6758 ± 0.0009 Å
• b: 18.126 ± 0.001 Å
• c: 16.248 ± 0.002 Å
• α: 90°
• β: 99.428 ± 0.007°
• γ: 90°
• Cell volume: 2811.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.065
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes