Information card for entry 1540687

Structure parameters

• Formula: C41 H34 Fe O4 S
• Calculated formula: C41 H34 Fe O4 S
• SMILES: [Fe]12345678([c]9([c]4([cH]3[cH]2[cH]19)S(c1ccc(cc1)C)=O)c1c2C3=C(CCc2c(cc1)OC)CCc1c3c2C(=O)C=C(C(=O)c2cc1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Enantioselective Synthesis of Four Stereoisomers of Sulfinyl Ferrocenyl Quinones with Central, Planar, and Helical Chirality.
• Authors of publication: Del Hoyo, Ana M.; Urbano, Antonio; Carreño, M Carmen
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 20 - 23
• a: 9.5101 ± 0.0002 Å
• b: 12.7112 ± 0.0003 Å
• c: 15.1706 ± 0.0003 Å
• α: 111.283 ± 0.001°
• β: 95.486 ± 0.001°
• γ: 107.579 ± 0.001°
• Cell volume: 1584.95 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0746
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No