Information card for entry 7201521

Structure parameters

• Formula: C46 H33 Cl Cu2 F8 N6 O18
• Calculated formula: C46 H33 Cl Cu2 F8 N6 O18
• SMILES: [Cu]12([n]3c(cccc3)c3[n]1c(ccc3)c1[n]2cccc1)(OC(=O)c1c(c(F)c(F)c(F)c1F)C(=O)[O-])[OH2].[Cu]12([n]3c(cccc3)c3cccc([n]13)c1cccc[n]21)(OC(=O)c1c(c(F)c(F)c(F)c1F)C(=O)O)[OH2].Cl(=O)(=O)(=O)[O-].O.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: 7.6704 ± 0.0004 Å
• b: 25.4797 ± 0.0013 Å
• c: 12.463 ± 0.0007 Å
• α: 90°
• β: 96.488 ± 0.001°
• γ: 90°
• Cell volume: 2420.2 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No