Information card for entry 7017131

Structure parameters

• Formula: C31 H23 Cl4 Cu N3 S2
• Calculated formula: C31 H23 Cl4 Cu N3 S2
• SMILES: [Cu]12(SC(=c3[n]2c(C(=[S]1)Nc1ccccc1)c(c3c1ccccc1)c1ccccc1)Nc1ccccc1)Cl.C(Cl)(Cl)Cl
• Title of publication: Further insight into the coordination of 2,5-dicarbothioamidopyrroles: the case of Cu and Co complexes.
• Authors of publication: Karagiannidis, Louise E.; Gale, Philip A.; Light, Mark E.; Massi, Massimiliano; Ogden, Mark I.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12097 - 12105
• a: 8.9827 ± 0.0001 Å
• b: 12.2046 ± 0.0002 Å
• c: 14.5977 ± 0.0002 Å
• α: 79.841 ± 0.001°
• β: 76.882 ± 0.001°
• γ: 84.981 ± 0.001°
• Cell volume: 1532.27 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No