Information card for entry 7057837

Structure parameters

• Formula: C38 H30 F6 Fe N5 O6.5 S2
• Calculated formula: C38 H30 F6 Fe N5 O6.5 S2
• Title of publication: High-spin enforcement in first-row metal complexes of a constrained polyaromatic ligand: synthesis, structure, and properties
• Authors of publication: Chen, Lizhu; Dulaney, Hunter A.; Wilkins, Branford O.; Farmer, Sarah; Zhang, Yanbing; Fronczek, Frank R.; Jurss, Jonah W.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 23
• Pages of publication: 18667
• a: 9.1892 ± 0.0002 Å
• b: 13.9385 ± 0.0003 Å
• c: 15.1654 ± 0.0003 Å
• α: 86.123 ± 0.001°
• β: 84.035 ± 0.001°
• γ: 81.059 ± 0.001°
• Cell volume: 1905.83 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0745
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No