Information card for entry 7062859

Structure parameters

• Chemical name: FCDIPY MICHAEL
• Formula: C33 H27 Fe N3 O3
• Calculated formula: C33 H27 Fe N3 O3
• SMILES: [Fe]123456789[c]%10([C@H](C([C@@H]([c]%111[cH]4[cH]8[cH]9[cH]3%11)CC(=O)c1ncccc1)C(=O)c1ncccc1)CC(=O)c1ncccc1)[cH]2[cH]6[cH]7[cH]5%10.[Fe]123456789[c]%10([C@@H](C([C@H]([c]%111[cH]4[cH]8[cH]9[cH]3%11)CC(=O)c1ncccc1)C(=O)c1ncccc1)CC(=O)c1ncccc1)[cH]2[cH]6[cH]7[cH]5%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: 9.2175 ± 0.0002 Å
• b: 11.1208 ± 0.0002 Å
• c: 15.2268 ± 0.0004 Å
• α: 85.408 ± 0.002°
• β: 84.307 ± 0.002°
• γ: 74.931 ± 0.002°
• Cell volume: 1497.34 ± 0.06 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0489
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No