Information card for entry 7062860

Structure parameters

• Chemical name: FCDIPYY3
• Formula: C33 H27 Fe N3 O3
• Calculated formula: C33 H27 Fe N3 O3
• SMILES: [Fe]123456789[cH]%10[c]1([C@H]([C@@H]([C@H]([c]12[cH]6[cH]8[cH]9[cH]71)CC(=O)c1ncccc1)C(=O)c1ncccc1)CC(=O)c1ncccc1)[cH]4[cH]5[cH]3%10
• Title of publication: A new entry towards diastereomeric C1,C2,C3-functionalized [3]ferrocenophanes using a solid state mediated double 1,4-Michael addition type ring closing approach
• Authors of publication: Halder, Biplob; Barik, Tulasi; Chatterjee, Saurav
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 21994 - 22006
• a: 12.0215 ± 0.0003 Å
• b: 25.4733 ± 0.0006 Å
• c: 11.4967 ± 0.0003 Å
• α: 90°
• β: 101.865 ± 0.003°
• γ: 90°
• Cell volume: 3445.38 ± 0.15 ų
• Cell temperature: 278 K
• Ambient diffraction temperature: 278 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: 0.058
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No