Information card for entry 7207815

Structure parameters

• Formula: C27 H36 N4 O13 S Zn
• Calculated formula: C27 H36 N4 O13 S Zn
• SMILES: [Zn]([OH2])([OH2])([OH2])([OH2])([n]1ccc(cc1)c1ccncc1)[n]1ccc(cc1)c1ccncc1.S(=O)(=O)([O-])c1ccc(cc1)C(=O)[O-].O.O.O.O
• Title of publication: Syntheses, crystal structures and luminescent properties of Zn(ii)/Cd(ii) supramolecular complexes incorporating 4-sulfinobenzoate and its in situ oxidized ligand
• Authors of publication: Wang, Huang; Huo, Li-Hua; Deng, Zhao-Peng; Zhao, Hui; Gao, Shan
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 3501
• a: 7.1106 ± 0.0014 Å
• b: 18.31 ± 0.004 Å
• c: 12.36 ± 0.003 Å
• α: 90°
• β: 100.11 ± 0.03°
• γ: 90°
• Cell volume: 1584.2 ± 0.6 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No