Information card for entry 1571581

Structure parameters

• Formula: C106 H114 Fe2 O8
• Calculated formula: C100 H100 Fe2 O8
• 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: 12.4176 ± 0.0002 Å
• b: 13.298 ± 0.0002 Å
• c: 14.4695 ± 0.0002 Å
• α: 65.894 ± 0.002°
• β: 83.35 ± 0.002°
• γ: 84.359 ± 0.002°
• Cell volume: 2162.86 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.052
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No