Information card for entry 7061539

Structure parameters

• Formula: C108 H88 Mn3 N24 O14 S6
• Calculated formula: C108 H88.0052 Mn3 N24 O14.0026 S6
• Title of publication: In vitro and In silico anticancer activities of Mn(ii), Co(ii), and Ni(ii) complexes: synthesis, characterization, crystal structures, and DFT studies
• Authors of publication: Gond, M. K.; Pandey, Shivendra Kumar; Singh, R.; Bharty, Manoj K.; Manna, Partha Pratim; Singh, V. K.; Maiti, B.; Prasad, L. B.; Butcher, R. J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• a: 20.4559 ± 0.001 Å
• b: 31.3664 ± 0.0017 Å
• c: 18.7949 ± 0.001 Å
• α: 90°
• β: 119.644 ± 0.002°
• γ: 90°
• Cell volume: 10481 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No