Information card for entry 4081668

Structure parameters

• Formula: C34 H30 Fe O4
• Calculated formula: C34 H30 Fe O4
• SMILES: c1cccc2c1C1(c3ccccc3C2c2c1c(OCOC)ccc2OCOC)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 13.5063 ± 0.0003 Å
• b: 16.1929 ± 0.0002 Å
• c: 13.1093 ± 0.0003 Å
• α: 90°
• β: 115.108 ± 0.003°
• γ: 90°
• Cell volume: 2596.17 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No