Information card for entry 7211176

Structure parameters

• Formula: C20 H20 N2 O8 S
• Calculated formula: C20 H20 N2 O8 S
• SMILES: c1(ccc(cc1)NC(=O)C(=O)OCC)S(=O)(=O)c1ccc(cc1)NC(=O)C(=O)OCC
• 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: 7.566 ± 0.0003 Å
• b: 11.56 ± 0.0004 Å
• c: 12.262 ± 0.0004 Å
• α: 74.727 ± 0.002°
• β: 76.51 ± 0.002°
• γ: 78.804 ± 0.002°
• Cell volume: 995.93 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No