Information card for entry 4081666

Structure parameters

• Formula: C41 H29 F3 Fe2
• Calculated formula: C41 H29 F3 Fe2
• SMILES: c1cccc2c([c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]8[cH]9[cH]%10[cH]%113)c3[C@H]4C=C[C@H](c5c4c(C(F)(F)F)ccc5)c3c([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3[cH]8[cH]9[cH]%10[cH]%113)c12.c1cccc2c([c]34[cH]5[Fe]6789%10%113([cH]4[cH]6[cH]57)[cH]3[cH]8[cH]9[cH]%10[cH]%113)c3[C@@H]4C=C[C@@H](c5c4c(C(F)(F)F)ccc5)c3c([c]34[Fe]56789%10%11([cH]3[cH]5[cH]6[cH]47)[c]3[cH]8[cH]9[cH]%10[cH]%113)c12
• 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: 11.5194 ± 0.0004 Å
• b: 13.8068 ± 0.0005 Å
• c: 18.6795 ± 0.0006 Å
• α: 86.257 ± 0.003°
• β: 82.51 ± 0.003°
• γ: 77.847 ± 0.003°
• Cell volume: 2877.34 ± 0.18 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: 0.067
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No