Information card for entry 7004087

Structure parameters

• Formula: C60 H44 Cl4 Co2 N6 S4
• Calculated formula: C60 H44 Cl4 Co2 N6 S4
• SMILES: [Co]1234([S]=C(Nc5ccccc5)c5n3c(c(c5c3ccccc3)c3ccccc3)C(=[S]1)Nc1ccccc1)[S]=C(Nc1ccccc1)c1n4c(c(c1c1ccccc1)c1ccccc1)C(=[S]2)Nc1ccccc1.[Co](Cl)(Cl)([Cl-])[Cl-]
• Title of publication: Structural diversity in the first metal complexes of 2,5-dicarboxamidopyrroles and 2,5-dicarbothioamidopyrroles
• Authors of publication: Bates, Gareth W.; Gale, Philip A.; Light, Mark E.; Ogden, Mark I.; Warriner, Colin N.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 31
• Pages of publication: 4106 - 4112
• a: 10.9056 ± 0.0012 Å
• b: 15.0017 ± 0.0017 Å
• c: 20.544 ± 0.002 Å
• α: 70.153 ± 0.006°
• β: 77.191 ± 0.006°
• γ: 89.844 ± 0.006°
• Cell volume: 3073.1 ± 0.6 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: 0.2665
• Residual factor for significantly intense reflections: 0.1962
• Weighted residual factors for significantly intense reflections: 0.4795
• Weighted residual factors for all reflections included in the refinement: 0.5137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.68
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No