Information card for entry 1564103

Structure parameters

• Formula: C17 H16 Cl2 Mn N4 O
• Calculated formula: C17 H16 Cl2 Mn N4 O
• SMILES: [Mn]12(Cl)(Cl)([n]3c(N([N]1=Cc1[n]2cccc1)c1ccccc1)cccc3)[OH2]
• Title of publication: Bio-macromolecular interaction studies: Synthesis, crystal structure of water-soluble manganese(II) complexes
• Authors of publication: Tyagi, Nidhi; Singh, Ovender; Mishra, Rakesh K.; Ghosh, Kaushik
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 512
• Pages of publication: 119882
• a: 8.6212 ± 0.0004 Å
• b: 10.6416 ± 0.0005 Å
• c: 20.3192 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.15 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0838
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No