Information card for entry 7017129

Structure parameters

• Formula: C30 H19 N3 S2
• Calculated formula: C30 H19 N3 S2
• SMILES: s1c2c(nc1c1[nH]c(c(c1c1ccccc1)c1ccccc1)c1sc3ccccc3n1)cccc2
• 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: 9.96 ± 0.0002 Å
• b: 13.5973 ± 0.0003 Å
• c: 17.4476 ± 0.0003 Å
• α: 89.652 ± 0.001°
• β: 87.18 ± 0.001°
• γ: 86.996 ± 0.001°
• Cell volume: 2356.79 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No