Information card for entry 7002956

Structure parameters

• Chemical name: 2-hydroxy-3-(N,N-bis-(2-pyridylmethyl)-sulfonamido)- 5-methylbenzenesulfonic acid
• Formula: C20 H20 Cl3 N3 O6 S2
• Calculated formula: C20 H20 Cl3 N3 O6 S2
• SMILES: S(=O)(=O)(N(Cc1ncccc1)Cc1[nH+]cccc1)c1c(O)c(S(=O)(=O)[O-])cc(c1)C.C(Cl)(Cl)Cl
• Title of publication: Coordinative flexibility in an acyclic bis(sulfonamide) ligand
• Authors of publication: Veltzé, Sune; Egdal, Rune Kirk; Johansson, Frank B.; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10495 - 10504
• a: 8.1135 ± 0.0009 Å
• b: 11.9046 ± 0.0017 Å
• c: 13.1532 ± 0.0019 Å
• α: 72.956 ± 0.005°
• β: 87.292 ± 0.006°
• γ: 89.602 ± 0.004°
• Cell volume: 1213.3 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1594
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2488
• Weighted residual factors for all reflections included in the refinement: 0.2857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No