Information card for entry 1519527

Structure parameters

• Formula: C31 H60 F12 Fe2 N18 O16 S4
• Calculated formula: C31 H54.5 F12 Fe2 N18 O16 S4
• Title of publication: C31H60F12Fe2N18O16S4
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 987
• a: 24.119 ± 0.0006 Å
• b: 21.7004 ± 0.0003 Å
• c: 21.815 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11417.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No