Information card for entry 1569229

Structure parameters

• Formula: C28 H20 Fe N6
• Calculated formula: C28 H20 Fe N6
• Title of publication: Defying the inverse energy gap law: a vacuum-evaporable Fe(II) low-spin complex with a long-lived LIESST state
• Authors of publication: Tuczek, Felix; Grunwald, Jan; Torres, Jorge; Buchholz, Axel; Nather, Christian; Spieker, Lea; Gruber, Manuel; Rohlf, Sebastian; Thakur, Sangeeta; Wende, Heiko; Plass, Winfried; Kuch, Wolfgang
• Journal of publication: Chemical Science
• Year of publication: 2023
• a: 28.5552 ± 0.0004 Å
• b: 13.9204 ± 0.0002 Å
• c: 16.0184 ± 0.0002 Å
• α: 90°
• β: 103.054 ± 0.002°
• γ: 90°
• Cell volume: 6202.76 ± 0.15 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1644
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No