Information card for entry 4081669

Structure parameters

• Formula: C36 H30 Fe O6
• Calculated formula: C36 H30 Fe O6
• SMILES: c1cccc2c1C1(c3ccccc3C2c2c1c(OCC(=O)OC)ccc2OCC(=O)OC)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[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: 10.8835 ± 0.0001 Å
• b: 11.3403 ± 0.0002 Å
• c: 12.0534 ± 0.0001 Å
• α: 107.948 ± 0.001°
• β: 90.7519 ± 0.0008°
• γ: 102.157 ± 0.0009°
• Cell volume: 1378.65 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No