Information card for entry 4081664

Structure parameters

• Formula: C43 H43 Fe N O2
• Calculated formula: C43 H43 Fe N O2
• SMILES: c1cccc2c1C1(c3ccccc3C2[C@@H]2[C@H]1C(=O)N(c1ccccc1)C2=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.c12ccccc1C1c3ccccc3C2([C@H]2[C@@H]1C(=O)N(c1ccccc1)C2=O)[c]12[Fe]3456789([cH]1[cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61.C1CCCCC1.C1CCCCC1.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: 10.839 ± 0.0004 Å
• b: 21.1664 ± 0.0009 Å
• c: 29.1523 ± 0.0015 Å
• α: 90°
• β: 90.786 ± 0.004°
• γ: 90°
• Cell volume: 6687.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No