Information card for entry 2236971

Structure parameters

• Common name: 1,1'-Bis[(di(4-<i>tert</i>-butylphenyl)methyl)cyclopentadienyl]iron
• Chemical name: 1,1'-Bis[bis(4-<i>tert</i>-butylphenyl)methyl]ferrocene
• Formula: C52 H62 Fe
• Calculated formula: C52 H62 Fe
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)C(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C
• Title of publication: 1,1'-Bis[bis(4-<i>tert</i>-butylphenyl)methyl]ferrocene
• Authors of publication: Bauer, Heiko; Sun, Yu; Sitzmann, Helmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1450
• a: 6.0893 ± 0.0002 Å
• b: 30.7616 ± 0.0008 Å
• c: 11.0983 ± 0.0003 Å
• α: 90°
• β: 98.982 ± 0.003°
• γ: 90°
• Cell volume: 2053.4 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0328
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes