Information card for entry 4081660

Structure parameters

• Formula: C45 H37 Fe2 N O2
• Calculated formula: C45 H37 Fe2 N O2
• SMILES: c1cccc2C3([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]%11[cH]%10[cH]9[cH]45)c4ccccc4C([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[cH]5[cH]4[cH]9[cH]%10[cH]%115)(c12)[C@H]1[C@@H]3C(=O)N(C)C1=O.c1ccccc1
• Title of publication: Diels‒Alder Reactions of 9-Ferrocenyl- and 9,10-Diferrocenylanthracene: Steric Control of 9,10- versus 1,4-Cycloaddition
• Authors of publication: Nikitin, Kirill; Müller-Bunz, Helge; McGlinchey, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 20
• Pages of publication: 6118
• a: 11.1937 ± 0.0004 Å
• b: 12.2048 ± 0.0003 Å
• c: 12.8331 ± 0.0004 Å
• α: 105.059 ± 0.003°
• β: 105.084 ± 0.003°
• γ: 91.805 ± 0.003°
• Cell volume: 1625.42 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No