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 sulfurylaseElectronic supplementary information (ESI) available: Full listings of atomic coordinates from X-ray diffraction experiments and from molecular modelling calculations, atomic thermal displacements, bond lengths and bond angles, and computed heat of formation and heat of reaction for selected molecules and reactions, Figure relevant to selected computed structures, and Figure relevant to vibrational modes. See http://www.rsc.org/suppdata/dt/b3/b302779a/
• Authors of publication: Tamasi, Gabriella; Cini, Renzo
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 14
• Pages of publication: 2928
• 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