Information card for entry 4000377

Structure parameters

• Formula: C3 H5 F1.5 Fe0.75 N O2.27 S0.5
• Calculated formula: C3 H5 F1.5 Fe0.75 N O2.273 S0.5
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 12.8307 ± 0.0013 Å
• b: 7.3349 ± 0.0008 Å
• c: 13.319 ± 0.0014 Å
• α: 90°
• β: 98.724 ± 0.002°
• γ: 90°
• Cell volume: 1239 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.0837
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for significantly intense reflections: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No