Information card for entry 7062494

Structure parameters

• Chemical name: bis(flufenamato)neocuproinemanganese(II)
• Formula: C42 H30 F6 Mn N4 O4
• Calculated formula: C42 H30 F6 Mn N4 O4
• SMILES: [Mn]123([O]=C(O1)c1c(Nc4cc(ccc4)C(F)(F)F)cccc1)([O]=C(O2)c1c(Nc2cc(C(F)(F)F)ccc2)cccc1)[n]1c2c(ccc4c2[n]3c(cc4)C)ccc1C
• Title of publication: Investigation of novel Mn(ii) fenamato complexes with neocuproine and their effects on endometrial cell lines
• Authors of publication: Klepcová, Zuzana; Špaková, Ivana; Madreiter-Sokolowski, Corina T.; Graier, Wolfgang; Kalinová, Katarína; Samoľová, Erika; Smolková, Romana; Smolko, Lukáš; Rabajdová, Miroslava
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 28
• Pages of publication: 13088 - 13097
• a: 9.7662 ± 0.0002 Å
• b: 12.801 ± 0.0001 Å
• c: 28.8216 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3603.19 ± 0.09 ų
• Cell temperature: 94.97 ± 0.11 K
• Ambient diffraction temperature: 94.97 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for significantly intense reflections: 2.46
• Goodness-of-fit parameter for all reflections included in the refinement: 2.38
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No