Information card for entry 7018212

Structure parameters

• Formula: C13 H15 Cl3 N2 S2
• Calculated formula: C13 H15 Cl3 N2 S2
• SMILES: c1(C(=S)[S-])n(c2ccccc2[n+]1CC)CC.C(Cl)(Cl)Cl
• Title of publication: Zwitterionic dithiocarboxylates derived from N-heterocyclic carbenes: coordination to gold surfaces.
• Authors of publication: Siemeling, Ulrich; Memczak, Henry; Bruhn, Clemens; Vogel, Florian; Träger, Frank; Baio, Joe E.; Weidner, Tobias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 2986 - 2994
• a: 9.1788 ± 0.001 Å
• b: 14.294 ± 0.0013 Å
• c: 13.2075 ± 0.0016 Å
• α: 90°
• β: 94.883 ± 0.009°
• γ: 90°
• Cell volume: 1726.6 ± 0.3 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 5
• 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: 0.1038
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No