Information card for entry 7106658

Structure parameters

• Formula: C23 H18 Fe O2
• Calculated formula: C23 H18 Fe O2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[c]12[cH]5[cH]6[cH]7[c]81CCc1ccc3C(=O)C(=CC(=O)c3c21)C
• 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: 7.3174 ± 0.0004 Å
• b: 9.4739 ± 0.0005 Å
• c: 12.2845 ± 0.0007 Å
• α: 90°
• β: 96.793 ± 0.003°
• γ: 90°
• Cell volume: 845.64 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0622
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No