Information card for entry 1549660

Structure parameters

• Formula: C60 H82 Fe N6 O4 S2
• Calculated formula: C60 H82 Fe N6 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.N(CC)(CC)CC
• 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: 10.6709 ± 0.0011 Å
• b: 17.4933 ± 0.0018 Å
• c: 17.8715 ± 0.0018 Å
• α: 113.478 ± 0.0012°
• β: 98.8759 ± 0.0012°
• γ: 91.3574 ± 0.0013°
• Cell volume: 3009.9 ± 0.5 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 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: 0.1044
• Residual factor for significantly intense reflections: 0.0895
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No