Information card for entry 7056441

Structure parameters

• Formula: C28 H40 Cd2 Cl2 N10 O6
• Calculated formula: C28 H40 Cd2 Cl2 N10 O6
• SMILES: c1(cc2c3cc(n([n]3[Cd]34([n]2n1CC1=[O][Cd]2([n]5c(cc(C)n5CC(=[O]4)O3)c3cc(n([n]23)C)C)(O1)([O]=CN(C)C)Cl)([O]=CN(C)C)Cl)C)C)C
• Title of publication: Crystal engineering of a series of complexes and coordination polymers based on pyrazole-carboxylic acid ligands
• Authors of publication: Radi, Smaail; El-Massaoudi, Mohamed; Benaissa, Houria; Adarsh, N. N.; Ferbinteanu, Marilena; Devlin, Eamonn; Sanakis, Yiannis; Garcia, Yann
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 8232 - 8241
• a: 10.9906 ± 0.0005 Å
• b: 12.1122 ± 0.0005 Å
• c: 13.7302 ± 0.0009 Å
• α: 90°
• β: 91.889 ± 0.007°
• γ: 90°
• Cell volume: 1826.78 ± 0.16 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No