Information card for entry 4123099

Structure parameters

• Formula: C52 H94 Fe2 Lu2 N4 O2 Si4
• Calculated formula: C52 H94 Fe2 Lu2 N4 O2 Si4
• SMILES: [Lu]12([H][Lu]3([H]1)(N([Si](C)(C)C(C)(C)C)[c]1([cH]4[cH]5[cH]6[cH]71)[Fe]456789%10%11[c]1([cH]8[cH]9[cH]%10[cH]%111)N3[Si](C)(C)C(C)(C)C)[O]1CCCC1)(N([Si](C)(C)C(C)(C)C)[c]1([cH]3[cH]4[cH]5[cH]61)[Fe]3456789%10[c]1([cH]7[cH]8[cH]%10[cH]91)N2[Si](C)(C)C(C)(C)C)[O]1CCCC1
• Title of publication: Bimetallic Cleavage of Aromatic C-H Bonds by Rare-Earth-Metal Complexes.
• Authors of publication: Huang, Wenliang; Dulong, Florian; Khan, Saeed I.; Cantat, Thibault; Diaconescu, Paula L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141208061549006
• a: 10.815 ± 0.001 Å
• b: 12.4852 ± 0.0011 Å
• c: 23.535 ± 0.002 Å
• α: 95.936 ± 0.001°
• β: 100.12 ± 0.001°
• γ: 104.381 ± 0.001°
• Cell volume: 2994.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No