Information card for entry 1550340

Structure parameters

• Formula: C40 H45 F12 Fe N6 O P2
• Calculated formula: C40 H45 F12 Fe N6 O P2
• SMILES: [Fe]123([n]4c(c5[n]2ccc(c5)C)cc(cc4)C)([n]2c(c4[n]3ccc(c4)C)cc(cc2)C)[n]2c(c3[n]1ccc(c3)C)cc(cc2)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Insights into the excited state dynamics of Fe(ii) polypyridyl complexes from variable-temperature ultrafast spectroscopy
• Authors of publication: Carey, Monica C.; Adelman, Sara L.; McCusker, James K.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 8.6648 ± 0.0002 Å
• b: 14.3856 ± 0.0003 Å
• c: 17.4683 ± 0.0004 Å
• α: 83.227 ± 0.002°
• β: 85.655 ± 0.002°
• γ: 82.022 ± 0.002°
• Cell volume: 2137.36 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No