Information card for entry 7210321

Structure parameters

• Formula: C43 H39 Cu N7 O11
• Calculated formula: C43 H39 Cu N7 O11
• SMILES: [Cu]12([n]3c(ccc(C(=O)[O-])c3)C(=O)O1)([n]1c(ccc(C(=O)[O-])c1)C(=O)O2)[OH2].Nc1c2ccccc2[nH+]c2ccccc12.Nc1c2ccccc2[nH+]c2ccccc12.N(C=O)(C)C.O
• Title of publication: Insight into the connecting roles of interaction synthons and water clusters within different transition metal coordination compounds of pyridine-2,5-dicarboxylic acid: experimental and theoretical studies
• Authors of publication: Eshtiagh-Hosseini, Hossein; Mirzaei, Masoud; Biabani, Marzieh; Lippolis, Vito; Chahkandi, Mohammad; Bazzicalupi, Carla
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 6752
• a: 9.5388 ± 0.0004 Å
• b: 9.6007 ± 0.0003 Å
• c: 11.3978 ± 0.0005 Å
• α: 83.76 ± 0.003°
• β: 84.192 ± 0.003°
• γ: 69.97 ± 0.004°
• Cell volume: 972.57 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No