Information card for entry 7106657

Structure parameters

• Formula: C23 H20 Fe O2
• Calculated formula: C23 H20 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[c]27[c]81CCC1=CCC3=C(C(=O)C=C(C3=O)C)C21
• Title of publication: Synthesis and chiroptical properties of ferrocene-[4]-helicenequinones: kinetic resolution of a planar-chiral diene
• Authors of publication: Alfonso Latorre; Antonio Urbano; M. Carmen Carreno
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 8103
• a: 10.5881 ± 0.0013 Å
• b: 11.7105 ± 0.0013 Å
• c: 13.7906 ± 0.0015 Å
• α: 90°
• β: 95.192 ± 0.004°
• γ: 90°
• Cell volume: 1702.9 ± 0.3 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: 0.0304
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No