Information card for entry 1571570

Structure parameters

• Formula: C54 H50 Fe O4
• Calculated formula: C54 H50 Fe O4
• 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: 11.4153 ± 0.0005 Å
• b: 20.3383 ± 0.0009 Å
• c: 18.6089 ± 0.0008 Å
• α: 90°
• β: 90.572 ± 0.004°
• γ: 90°
• Cell volume: 4320.2 ± 0.3 ų
• Cell temperature: 99.95 K
• Ambient diffraction temperature: 99.95 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: 0.0916
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No