Information card for entry 7012927

Structure parameters

• Chemical name: (μ-o,o-sulfate)(2,2':6'2"-terpyridine)cadmium(II) dimer di-hydrate
• Formula: C30 H26 Cd2 N6 O10 S2
• Calculated formula: C30 H26 Cd2 N6 O10 S2
• SMILES: c1c[n]2[Cd]3456([n]7c(c2cc1)cccc7c1[n]3cccc1)[O]=S1(O[Cd]237([O]41)([n]1c(cccc1)c1[n]3c(c3[n]2cccc3)ccc1)[O]=S(O6)([O]57)=O)=O.O.O
• Title of publication: Study of binary and ternary metal complexes containing the sulfato ligand: molecular models for selected non-catalytic sites in sulfurylase
• Authors of publication: Tamasi, Gabriella; Cini, Renzo
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2928 - 2936
• a: 9.079 ± 0.001 Å
• b: 10.402 ± 0.001 Å
• c: 10.533 ± 0.001 Å
• α: 119.23 ± 0.01°
• β: 105.12 ± 0.01°
• γ: 99.54 ± 0.01°
• Cell volume: 785.7 ± 0.2 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: 0.0214
• Residual factor for significantly intense reflections: 0.0182
• Weighted residual factors for all reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No