Information card for entry 4123103

Structure parameters

• Formula: C52 H94 Er2 Fe2 N4 O2 Si4
• Calculated formula: C52 H94 Er2 Fe2 N4 O2 Si4
• SMILES: [Er]12([H][Er]3([H]2)(N([Si](C)(C)C(C)(C)C)[c]2([cH]4[cH]5[cH]6[cH]72)[Fe]4567289%10[c]4([cH]8[cH]9[cH]%10[cH]24)N3[Si](C)(C)C(C)(C)C)[O]2CCCC2)(N([Si](C)(C)C(C)(C)C)[c]2([cH]3[cH]4[cH]6[cH]52)[Fe]34562789[c]3([cH]9[cH]7[cH]8[cH]23)N1[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: 10.85 ± 0.001 Å
• b: 12.5353 ± 0.0012 Å
• c: 23.562 ± 0.002 Å
• α: 95.965 ± 0.001°
• β: 100.115 ± 0.001°
• γ: 104.448 ± 0.001°
• Cell volume: 3018.1 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No