Information card for entry 4337628

Structure parameters

• Formula: C19 H20 N4 O5 S2
• Calculated formula: C19 H20 N4 O5 S2
• SMILES: Oc1c(S(=O)(=O)NCc2ncccc2)cc(cc1S(=O)(=O)NCc1ncccc1)C
• Title of publication: A versatile dinucleating ligand containing sulfonamide groups.
• Authors of publication: Sundberg, Jonas; Witt, Hannes; Cameron, Lisa; Håkansson, Mikael; Bendix, Jesper; McKenzie, Christine J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2873 - 2882
• a: 10.6396 ± 0.0007 Å
• b: 15.9476 ± 0.001 Å
• c: 11.943 ± 0.0008 Å
• α: 90°
• β: 101.216 ± 0.004°
• γ: 90°
• Cell volume: 1987.7 ± 0.2 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 5
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No