Information card for entry 7201519

Structure parameters

• Common name: (aqua(4,5-dichlorophthalato-O)(2,2':6',2''-terpyridine- N,N'N'')copper(ii)) three hydrate
• Chemical name: [aqua(4,5-dichlorophthalato-O)(2,2':6',2"-terpyridine-N,N'N")copper(II)] three hydrate
• Formula: C23 H21 Cl2 Cu N3 O8
• Calculated formula: C23 H21 Cl2 Cu N3 O8
• SMILES: [Cu]123(OC(=[O]1)c1c(cc(Cl)c(Cl)c1)C(=O)[O-])([OH2])[n]1c(cccc1)c1[n]2c(ccc1)c1[n]3cccc1.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: 7.359 ± 0.001 Å
• b: 12.348 ± 0.001 Å
• c: 13.87 ± 0.002 Å
• α: 87.08 ± 0.01°
• β: 81.66 ± 0.01°
• γ: 78.55 ± 0.01°
• Cell volume: 1221.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No