Information card for entry 7017288

Structure parameters

• Formula: C36 H52 N6 O6 S2
• Calculated formula: C36 H52 N6 O6 S2
• SMILES: C(=N\c1c(C)cc(cc1C)S(=O)(=O)[O-])(C)/C(=N/c1c(cc(cc1C)S(=O)(=O)[O-])C)/C.c1n(cc[n+]1CCCC)C.c1n(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: 8.6734 ± 0.001 Å
• b: 9.4661 ± 0.0012 Å
• c: 11.6547 ± 0.0013 Å
• α: 88.301 ± 0.014°
• β: 88.487 ± 0.014°
• γ: 85.669 ± 0.015°
• Cell volume: 953.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No