Information card for entry 7211177

Structure parameters

• Formula: C16 H16 N2 O10 S
• Calculated formula: C16 H16 N2 O10 S
• SMILES: C(=O)(O)C(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C(=O)O.O.O
• Title of publication: A 3-D coordination network constructed from an angular bis-oxamato tecton and calcium ions
• Authors of publication: Allão Cassaro, Rafael A.; Resende, Jackson A. L. C.; Santos Jr., Sauli; Sorace, Lorenzo; Andruh, Marius; Vaz, Maria G. F.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 42
• Pages of publication: 8422
• a: 10.4318 ± 0.0006 Å
• b: 16.658 ± 0.001 Å
• c: 10.1656 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766.51 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No