Information card for entry 7716162

Structure parameters

• Formula: C21 H19 Br2 Co2 N4 O4
• Calculated formula: C21 H19 Br2 Co2 N4 O4
• SMILES: Br[Co]1([O]2[Co]345(O)([O]1c1ccccc1[N]4=Cc1[n]3c(C=[N]5c3c2cccc3)ccc1)[N]#CC)Br.O
• Title of publication: Halide mediated modulation of magnetic interaction and anisotropy in dimeric Co(II) complexes.
• Authors of publication: Manu Manohar, Ezhava; Roy, Soumalya; Li, Xiao-Lei; Tothadi, Srinu; Mok, Jun-Gwi; Tang, Jinkui; Herchel, Radovan; Lee, Junseong; Dey, Atanu; Das, Sourav
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 25
• Pages of publication: 10499 - 10510
• a: 12.3152 ± 0.0007 Å
• b: 14.3406 ± 0.0008 Å
• c: 13.8984 ± 0.0007 Å
• α: 90°
• β: 93.729 ± 0.002°
• γ: 90°
• Cell volume: 2449.4 ± 0.2 ų
• Cell temperature: 105 K
• Ambient diffraction temperature: 105 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.1899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No