Information card for entry 4112611

Structure parameters

• Formula: C37 H82 Fe N9 O3 S
• Calculated formula: C37 H82 Fe N9 O3 S
• Title of publication: Chalcogens as Terminal Ligands to Iron: Synthesis and Structure of Complexes with FeIII-S and FeIII-Se Motifs
• Authors of publication: Peter L. Larsen; Rajeev Gupta; Douglas R. Powell; Andrew S. Borovik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6522 - 6523
• a: 19.187 ± 0.002 Å
• b: 19.87 ± 0.002 Å
• c: 11.6382 ± 0.0014 Å
• α: 90°
• β: 93.822 ± 0.004°
• γ: 90°
• Cell volume: 4427.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1018
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2219
• Weighted residual factors for all reflections included in the refinement: 0.2503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No