Information card for entry 7201520

Structure parameters

• Formula: C31 H21 Cl4 Cu N3 O10
• Calculated formula: C31 H21 Cl4 Cu N3 O10
• SMILES: [Cu]12(OC(=O)c3c(cc(Cl)c(Cl)c3)C(=O)O)([OH2])[n]3ccccc3c3[n]1c(ccc3)c1[n]2cccc1.Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].O
• Title of publication: Controlling the geometry of Cu(ii) tectons to build one-dimensional hydrogen bonded chains
• Authors of publication: Martínez-Vargas, Sergio; Hernández-Ortega, Simón; Toscano, Rubén A.; Salazar-Mendoza, Domingo; Valdés-Martínez, Jesús
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 86
• a: 7.3808 ± 0.0006 Å
• b: 32.937 ± 0.003 Å
• c: 13.1837 ± 0.0011 Å
• α: 90°
• β: 99.534 ± 0.002°
• γ: 90°
• Cell volume: 3160.7 ± 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: 0.1091
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No