Information card for entry 1573081

Structure parameters

• Formula: C33 H24 Cr F9 N6 O14 S3
• Calculated formula: C33 H24 Cr F9 N6 O14 S3
• SMILES: [Cr]1234([n]5ccccc5Oc5[n]1c(Oc1[n]2cccc1)ccc5)[n]1ccccc1Oc1[n]3c(Oc2[n]4cccc2)ccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Bridge Editing of Spin-Flip Emitters gives Insight into Excited State Energies and Dynamics
• Authors of publication: Reichenauer, Florian; Naumann, Robert; Förster, Christoph; Kitzmann, Winald Robert Robert; Reponen, Antti-Pekka M.; Feldmann, Sascha; Heinze, Katja
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 15.11 ± 0.003 Å
• b: 13.307 ± 0.003 Å
• c: 19.705 ± 0.004 Å
• α: 90°
• β: 98.83 ± 0.03°
• γ: 90°
• Cell volume: 3915.1 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1019
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No