Information card for entry 1571569

Structure parameters

• Formula: C52 H50 Fe O4
• Calculated formula: C52 H50 Fe O4
• SMILES: [Fe](c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Mechanistic investigations of the Fe(ii) mediated synthesis of squaraines.
• Authors of publication: Liu, Yu; Coles, Nathan T.; Cajiao, Nathalia; Taylor, Laurence J.; Davies, E. Stephen; Barbour, Alistair; Morgan, Patrick J.; Butler, Kevin; Pointer-Gleadhill, Ben; Argent, Stephen P.; McMaster, Jonathan; Neidig, Michael L.; Robinson, David; Kays, Deborah L.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 25
• Pages of publication: 9599 - 9611
• a: 12.1688 ± 0.0003 Å
• b: 16.2148 ± 0.0005 Å
• c: 21.5184 ± 0.0005 Å
• α: 90°
• β: 91.955 ± 0.002°
• γ: 90°
• Cell volume: 4243.42 ± 0.19 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 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: 0.091
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No