Information card for entry 1549655

Structure parameters

• Formula: C52 H62 Fe N5 O4 S2
• Calculated formula: C52 H62 Fe N5 O4 S2
• SMILES: [Fe]123(N(c4ccccc4N2S(=O)(=O)c2c(cc(cc2C(C)C)C(C)C)C(C)C)c2ccccc2N1S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[n]1ccccc1c1[n]3cccc1
• Title of publication: Mononuclear complexes of a tridentate redox-active ligand with sulfonamido groups: structure, properties, and reactivity.
• Authors of publication: Cook, Sarah A.; Bogart, Justin A.; Levi, Noam; Weitz, Andrew C.; Moore, Curtis; Rheingold, Arnold L.; Ziller, Joseph W.; Hendrich, Michael P.; Borovik, A. S.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 31
• Pages of publication: 6540 - 6547
• a: 10.175 ± 0.002 Å
• b: 16.218 ± 0.003 Å
• c: 16.588 ± 0.003 Å
• α: 84.402 ± 0.006°
• β: 81.108 ± 0.007°
• γ: 76.3 ± 0.007°
• Cell volume: 2622.2 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1327
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2401
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No