Information card for entry 7244930

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: 11.1742 ± 0.0007 Å
• b: 11.4148 ± 0.0005 Å
• c: 20.2335 ± 0.0012 Å
• α: 90°
• β: 98.288 ± 0.006°
• γ: 90°
• Cell volume: 2553.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No