Information card for entry 1571577

Structure parameters

• Formula: C52 H50 O2
• Calculated formula: C52 H50 O2
• 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: 17.8916 ± 0.0006 Å
• b: 16.8787 ± 0.0006 Å
• c: 13.6585 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4124.7 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No