Information card for entry 2224177

Structure parameters

• Chemical name: {2,2'-[5-Bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato} chlorido(dimethylformamide)manganese(III)
• Formula: C22 H19 Br Cl Mn N4 O3
• Calculated formula: C22 H19 Br Cl Mn N4 O3
• SMILES: Brc1cc2[N]3[Mn]4(Cl)(Oc5c(cccc5)C=[N]4c2nc1)(Oc1c(cccc1)C=3)[O]=CN(C)C
• Title of publication: {2,2'-[5-Bromopyridine-2,3-diylbis(nitrilomethylidyne)]diphenolato}chlorido(dimethylformamide)manganese(III)
• Authors of publication: Xie, Hai; Meng, Shuangming; Zhu, Yongjun; Bai, Peiwan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1671
• a: 13.2834 ± 0.0011 Å
• b: 15.4971 ± 0.0013 Å
• c: 12.2314 ± 0.0011 Å
• α: 90°
• β: 117.143 ± 0.001°
• γ: 90°
• Cell volume: 2240.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes