Information card for entry 7244931

Structure parameters

• Formula: C24 H24 Fe N10 S2
• Calculated formula: C24 H24 Fe N10 S2
• Title of publication: Thermosalience coupled to abrupt spin crossover with dynamic ligand motion in an iron(II) molecular crystal
• Authors of publication: Hagiwara, Hiroaki; Konomura, Souta
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.7263 ± 0.0003 Å
• b: 11.7 ± 0.0004 Å
• c: 21.7531 ± 0.0007 Å
• α: 90°
• β: 99.441 ± 0.003°
• γ: 90°
• Cell volume: 2692.99 ± 0.15 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No