Information card for entry 1571580

Structure parameters

• Formula: C83 H90 Fe O4
• Calculated formula: C77 H76 Fe O4
• 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: 12.1282 ± 0.0003 Å
• b: 14.9679 ± 0.0003 Å
• c: 20.5823 ± 0.0005 Å
• α: 102.728 ± 0.002°
• β: 99.634 ± 0.002°
• γ: 107.973 ± 0.002°
• Cell volume: 3353.35 ± 0.15 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: 0.0408
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No