Information card for entry 1571579

Structure parameters

• Formula: C124 H156 Fe2 O12.25
• Calculated formula: C124 H156 Fe2 O12.246
• 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: 12.9566 ± 0.0002 Å
• b: 13.7268 ± 0.0003 Å
• c: 17.6044 ± 0.0004 Å
• α: 81.108 ± 0.002°
• β: 70.509 ± 0.002°
• γ: 70.199 ± 0.002°
• Cell volume: 2774 ± 0.11 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: 0.0539
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No