Information card for entry 7017290

Structure parameters

• Formula: C46 H72 N6 O6 S2
• Calculated formula: C46 H72 N6 O6 S2
• SMILES: C(=N\c1c(cc(cc1C(C)C)S(=O)(=O)[O-])C(C)C)(/C(=N/c1c(cc(cc1C(C)C)S(=O)(=O)[O-])C(C)C)/C)C.c1(C)n(CCCC)cc[n+]1C.c1(C)n(cc[n+]1C)CCCC
• 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: 18.7969 ± 0.0013 Å
• b: 8.4216 ± 0.0006 Å
• c: 14.6542 ± 0.0011 Å
• α: 90°
• β: 93.811 ± 0.006°
• γ: 90°
• Cell volume: 2314.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2121
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0516
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 0.576
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No