Information card for entry 4081665

Structure parameters

• Formula: C34 H35 Cl2 Fe N O4
• Calculated formula: C34 H35 Cl2 Fe N O4
• SMILES: c1cccc2c1C1(c3ccccc3C2C(=C1C(=O)OC)C(=O)[O-])[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91.[N+](C)(C)(C)C.C(Cl)Cl
• 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: 10.1014 ± 0.0003 Å
• b: 10.9601 ± 0.0003 Å
• c: 26.7339 ± 0.0008 Å
• α: 90°
• β: 94.559 ± 0.003°
• γ: 90°
• Cell volume: 2950.41 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0393
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No