Information card for entry 7063582

Structure parameters

• Formula: C78 H92 Cl4 Co3 K2 N19 O13 S3
• Calculated formula: C78 H92 Cl4 Co3 K2 N19 O13 S3
• Title of publication: Macrocycle- and metal-centered reduction of cobalt trithiadodecaazahexaphyrin (Hhp). Metal-to-ligand charge transfer in {(CoI2CoIIO)(Hhp˙4−)}2−
• Authors of publication: Nazarov, Dmitry I.; Kuzmin, Alexey V.; Islyaikin, Mikhail K.; Ivanov, Evgenii N.; Shestakov, Alexander F.; Faraonov, Maxim A.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1631 - 1639
• a: 15.6198 ± 0.0006 Å
• b: 15.6415 ± 0.0006 Å
• c: 17.9376 ± 0.0004 Å
• α: 95.465 ± 0.002°
• β: 92.67 ± 0.002°
• γ: 90.759 ± 0.003°
• Cell volume: 4357.1 ± 0.3 ų
• Cell temperature: 126 ± 18 K
• Ambient diffraction temperature: 126 ± 18 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0982
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No