Information card for entry 7219637

Structure parameters

• Formula: C45 H39 Br3 Mn N3 O3
• Calculated formula: C45 H39.5 Br3 Mn N3 O3
• SMILES: Brc1cc2c(O[Mn]34(Oc5c(C=[N]3Cc3ccc(cc3)C)cc(Br)cc5)(Oc3ccc(Br)cc3C=[N]4Cc3ccc(cc3)C)[N](=C2)Cc2ccc(cc2)C)cc1
• Title of publication: Mononuclear manganese (III) complexes of bidentate NO donor Schiff base ligands: synthesis, structural characterization, magnetic and catecholase studies
• Authors of publication: Mahammad, Ali; Dutta, Arpan; Biswas, Surajit; Dolai, Malay; shaw, Bikash kumar; saha, Shyamal Kumar; Mondal, Abhishake
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 11.5135 ± 0.0004 Å
• b: 14.5392 ± 0.0006 Å
• c: 25.8603 ± 0.001 Å
• α: 103.534 ± 0.003°
• β: 90.011 ± 0.003°
• γ: 90.013 ± 0.003°
• Cell volume: 4208.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.165
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.1905
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No