Information card for entry 1549657

Structure parameters

• Formula: C50 H72 Ga N5 O6 S2
• Calculated formula: C50 H72 Ga N5 O6 S2
• SMILES: [Ga]12([O]=C(N(C)C)C)([O]=C(N(C)C)C)N(c3ccccc3N1S(=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C)c1ccccc1N2S(=O)(=O)c1c(cc(C(C)C)cc1C(C)C)C(C)C
• 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: 16.1329 ± 0.0011 Å
• b: 27.6083 ± 0.0019 Å
• c: 13.2048 ± 0.0009 Å
• α: 90°
• β: 105.613 ± 0.0008°
• γ: 90°
• Cell volume: 5664.4 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1769
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No