Information card for entry 7206677

Structure parameters

• Formula: C14 H22 Cd2 Cl4 N4 O2
• Calculated formula: C14 H22 Cd2 Cl4 N4 O2
• SMILES: c1(cc(C)n2CC[OH][Cd]3([n]12)([Cl][Cd]1([n]2c(cc(C)n2CC[OH]1)C)([Cl]3)Cl)Cl)C
• Title of publication: Variable behaviour of flexible N,O-mixed pyrazole ligand towards Zn(ii), Cd(ii) and Hg(ii) ions. Synthesis, crystal structure and fluorescent properties
• Authors of publication: Guerrero, Miguel; Pons, Josefina; Ros, Josep; Font-Bardia, Mercè; Vallcorba, Oriol; Rius, Jordi; Branchadell, Vicenç; Merkoçi, Arben
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6457
• a: 8.457 ± 0.005 Å
• b: 8.555 ± 0.004 Å
• c: 9.024 ± 0.005 Å
• α: 73.9 ± 0.03°
• β: 81.76 ± 0.04°
• γ: 65.32 ± 0.02°
• Cell volume: 569.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0371
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No