Information card for entry 7017132

Structure parameters

• Formula: C63 H51 Cl6 Co2 N6 O S4
• Calculated formula: C63 H51 Cl6 Co2 N6 O S4
• SMILES: [Co]1234([S]=C(Nc5ccccc5)c5n2c(c(c5c2ccccc2)c2ccccc2)C(=[S]1)Nc1ccccc1)[S]=C(Nc1ccccc1)c1n4c(c(c1c1ccccc1)c1ccccc1)C(=[S]3)Nc1ccccc1.[Co](Cl)(Cl)(Cl)[OH]CC.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: 17.8652 ± 0.0003 Å
• b: 20.1328 ± 0.0003 Å
• c: 18.0402 ± 0.0003 Å
• α: 90°
• β: 108.824 ± 0.001°
• γ: 90°
• Cell volume: 6141.59 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.1155
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No