Information card for entry 7017287

Structure parameters

• Formula: C32 H54 N4 O6 S2
• Calculated formula: C32 H54 N4 O6 S2
• SMILES: C(=N\c1c(cc(cc1C)S(=O)(=O)[O-])C)(C)/C(=N/c1c(cc(cc1C)S(=O)(=O)[O-])C)C.C(C)[NH+](CC)CC.C(C)[NH+](CC)CC
• Title of publication: Sulfonate-tagged 1,4-diazabutadiene (DAD(S)) ligands and their noble-metal complexes - synthesis, characterization and immobilization in ionic liquids.
• Authors of publication: Oelkers, Benjamin; Sundermeyer, Jörg
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 47
• Pages of publication: 12727 - 12741
• a: 16.778 ± 0.0014 Å
• b: 7.2899 ± 0.0009 Å
• c: 14.6759 ± 0.0011 Å
• α: 90°
• β: 101.533 ± 0.009°
• γ: 90°
• Cell volume: 1758.8 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 0.761
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No