Information card for entry 7210319

Structure parameters

• Formula: C40 H40 N6 O14 Zn
• Calculated formula: C40 H40 N6 O14 Zn
• SMILES: c1(ccc2C(=O)O[Zn]3([n]2c1)([n]1c(ccc(C(=O)[O-])c1)C(=O)O3)([OH2])[OH2])C(=O)[O-].c1(c2ccccc2[nH+]c2ccccc12)N.O.O.c1(c2ccccc2[nH+]c2ccccc12)N.O.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: 30.646 ± 0.002 Å
• b: 8.0603 ± 0.0003 Å
• c: 16.7255 ± 0.0009 Å
• α: 90°
• β: 116.28 ± 0.007°
• γ: 90°
• Cell volume: 3704.4 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No