Information card for entry 1571567

Structure parameters

• Formula: C57 H60 Fe O6
• Calculated formula: C57 H60 Fe O6
• 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: 12.1911 ± 0.0001 Å
• b: 12.2435 ± 0.0001 Å
• c: 32.968 ± 0.0002 Å
• α: 93.146 ± 0.001°
• β: 92.499 ± 0.001°
• γ: 98.637 ± 0.001°
• Cell volume: 4851.02 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1673
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No