Information card for entry 7115638

Structure parameters

• Formula: C24 H18 Ba2 N2 O13
• Calculated formula: C24 H18 Ba2 N2 O13
• SMILES: [Ba+2].O=C(c1cc(C(=O)[O-])cc(c1)NC(=O)c1ccc(C(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1)[O-].[Ba+2].O.O.O
• Title of publication: A barium based coordination polymer for the activity assay of deoxyribonuclease I
• Authors of publication: Chan Song; Guan-Yao Wang; Ya-Ling Wang; De-Ming Kong; Yong-Jian Wang; Yue Li; Wen-Juan Ruan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 11177
• a: 7.8709 ± 0.0016 Å
• b: 8.8711 ± 0.0018 Å
• c: 19.835 ± 0.004 Å
• α: 100.55 ± 0.03°
• β: 92.53 ± 0.03°
• γ: 92.59 ± 0.03°
• Cell volume: 1358.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No