Information card for entry 4319193

Structure parameters

• Formula: C17 H29 N2 O4 S
• Calculated formula: C17 H30 N2 O4 S
• SMILES: S(=O)(=O)([O-])c1c(NC(=O)C(C)(C)C)cccc1.[NH+](CC)(CC)CC
• Title of publication: Dinuclear Calcium Complex with Weakly NH...O Hydrogen-Bonded Sulfonate Ligands
• Authors of publication: Akira Onoda; Yusuke Yamada; Mototsugu Doi; Taka-aki Okamura; Norikazu Ueyama
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 516 - 521
• a: 10.043 ± 0.002 Å
• b: 20.633 ± 0.002 Å
• c: 9.73 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2016.2 ± 0.6 ų
• Cell temperature: 296.2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0714
• Goodness-of-fit parameter for all reflections included in the refinement: 2.462
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No