Information card for entry 1571573

Structure parameters

• Formula: C60 H71 Fe O3
• Calculated formula: C51 H50 Fe O3
• Title of publication: Mechanistic investigations of the Fe(II) mediated synthesis of squaraines
• Authors of publication: Liu, Yu; Coles, Nathan Thomas; Cajiao, Nathalia; Taylor, Laurence John; Davies, Edward Stephen; Barbour, Alistair; Morgan, Patrick; Butler, Kevin; Pointer-Gleadhill, Ben; Argent, Stephen; McMaster, Jonathan; Neidig, Michael L.; Robinson, David; Kays, Deborah Lorraine
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 11.0369 ± 0.0005 Å
• b: 13.8006 ± 0.0005 Å
• c: 18.0187 ± 0.0008 Å
• α: 73.812 ± 0.003°
• β: 89.056 ± 0.004°
• γ: 72.173 ± 0.004°
• Cell volume: 2502 ± 0.2 ų
• Cell temperature: 119.99 ± 0.11 K
• Ambient diffraction temperature: 119.99 ± 0.11 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No