Information card for entry 7112029

Structure parameters

• Formula: C33 H48 Fe N5 O6 S3
• Calculated formula: C33 H47.9997 Fe N5 O6 S3
• Title of publication: Synthesis, structure and reactivity of FeII/III-NH3 complexes bearing a tripodal sulfonamido ligand
• Authors of publication: Nathaniel S. Sickerman; Sonja M. Peterson; Joseph W. Ziller; A. S. Borovik
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2515
• a: 13.6656 ± 0.0009 Å
• b: 13.6656 ± 0.0009 Å
• c: 12.2841 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1986.7 ± 0.2 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No