Information card for entry 7212341

Structure parameters

• Formula: C15 H17 Cu N3 O8 S
• Calculated formula: C15 H17 Cu N3 O8 S
• SMILES: [Cu]12([n]3c(c4[n]1cccc4)cc(cc3c1[n]2cccc1)O)(OS(=O)(=O)[O-])[OH2].O.O
• Title of publication: Encapsulated different forms of water molecules by Cu(ii) complexes with diverse structures
• Authors of publication: Wang, Yu; Cui, Shuxin; Wang, Lei; Zhang, Xiaoying; Li, Bo; Zhang, Jingping
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 2734
• a: 13.3581 ± 0.0019 Å
• b: 18.44 ± 0.003 Å
• c: 7.0797 ± 0.001 Å
• α: 90°
• β: 90.043 ± 0.002°
• γ: 90°
• Cell volume: 1743.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No