Information card for entry 4333438

Structure parameters

• Formula: C18 H14 N4 S2
• Calculated formula: C18 H14 N4 S2
• SMILES: S(Sc1n(ccn1)c1ccccc1)c1n(ccn1)c1ccccc1
• Title of publication: Applications of bis(1-R-imidazol-2-yl)disulfides and diselenides as ligands for main-group and transition metals: kappa2-(N,N) coordination, S-S bond cleavage, and S-S/E-E (E = S, Se) bond metathesis reactions.
• Authors of publication: Figueroa, Joshua S.; Yurkerwich, Kevin; Melnick, Jonathan; Buccella, Daniela; Parkin, Gerard
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 9234 - 9244
• a: 12.9142 ± 0.0013 Å
• b: 8.8002 ± 0.0009 Å
• c: 14.5441 ± 0.0015 Å
• α: 90°
• β: 91.931 ± 0.001°
• γ: 90°
• Cell volume: 1652 ± 0.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No