Information card for entry 1573977

Structure parameters

• Formula: C132 H116 B2 Fe N6 O2
• Calculated formula: C120 H88 B2 Fe N6
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C12C(c3cccc4c3c2ccc4)=[N](c2ccccc2)[Fe]23([N]=1c1ccccc1)([N](=C1C(=[N]3c3ccccc3)c3c4c1cccc4ccc3)c1ccccc1)[N](=C1C(c3cccc4cccc1c34)=[N]2c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Thermal- and light-induced valence tautomerism with a concerted spin transition in an iron tris(diimine) complex.
• Authors of publication: Janetzki, Jett T.; Brown, Dominic S.; Daumann, Florian; Ismail, I. Haseena; Gable, Robert W.; Hay, Moya A.; Mulder, Roger J.; Starikova, Alyona A.; Weber, Birgit; Giansiracusa, Marcus J.; Boskovic, Colette
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 14
• Pages of publication: 5857 - 5871
• a: 27.44 ± 0.006 Å
• b: 13.47 ± 0.003 Å
• c: 30.39 ± 0.006 Å
• α: 90°
• β: 113.83 ± 0.03°
• γ: 90°
• Cell volume: 10275 ± 4 ų
• Cell temperature: 250 ± 0.2 K
• Ambient diffraction temperature: 250 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No