Information card for entry 1573979

Structure parameters

• Formula: C129 H109 B2 Mn N6 O1.5
• Calculated formula: C120 H88 B2 Mn N6
• 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: 17.0314 ± 0.0002 Å
• b: 17.0463 ± 0.0003 Å
• c: 21.0901 ± 0.0002 Å
• α: 80.916 ± 0.001°
• β: 69.604 ± 0.001°
• γ: 60.143 ± 0.002°
• Cell volume: 4976.4 ± 0.16 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No