Information card for entry 2214106

Structure parameters

• Chemical name: Diaquabis[4-methyl-2-(4-methylphenylsulfonamido)pentanoato-κO]calcium(II)
• Formula: C26 H40 Ca N2 O10 S2
• Calculated formula: C26 H40 Ca N2 O10 S2
• SMILES: [Ca]([OH2])([OH2])(OC(=[O]1)[C@@H](NS(=O)(=O)c2ccc(cc2)C)CC(C)C)[O]=C([C@@H](NS(=O)(=O)c2ccc(cc2)C)CC(C)C)O[Ca]1([OH2])([OH2])(OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C)[O]=C([C@@H](NS(=O)(=O)c1ccc(cc1)C)CC(C)C)[O-]
• Title of publication: Diaquabis[4-methyl-2-(4-methylphenylsulfonamido)pentanoato-κ<i>O</i>]calcium(II)
• Authors of publication: Tai, Xi-Shi; Yin, Jie; Hao, Ming-Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: m1935 - m1935
• a: 5.1575 ± 0.0011 Å
• b: 17.43 ± 0.002 Å
• c: 35.147 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3159.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes