Information card for entry 7016029

Structure parameters

• Formula: C24 H31 Fe N O2
• Calculated formula: C24 H31 Fe N O2
• SMILES: [Fe]123456789[c]%10([cH]1[cH]2[cH]3[cH]4%10)C(C)CC(N(C(=O)OC(C)(C)C)CC=C)[c]15[cH]6[cH]7[cH]8[c]91C=C
• Title of publication: Unusual carbamate-directed CH-activation at an annulated ferrocenophane framework.
• Authors of publication: Voss, Tanja; Kehr, Gerald; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 26
• Pages of publication: 6984 - 6991
• a: 8.6607 ± 0.0001 Å
• b: 20.8208 ± 0.0004 Å
• c: 11.7026 ± 0.0002 Å
• α: 90°
• β: 90.323 ± 0.001°
• γ: 90°
• Cell volume: 2110.21 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No