Information card for entry 2200189

Structure parameters

• Formula: C36 H48 Br Co N2 O6
• Calculated formula: C36 H48 Br Co N2 O6
• SMILES: Br[Co]123(OC(=C(C=[N]2[C@@H]([C@H]([N]3=CC(=C(O1)C)C(=O)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C(=O)C)C)[OH2].O1CCCC1
• Title of publication: (‒)~D~-Aquabromo{3,3'-[(1<i>R</i>,2<i>R</i>)-1,2-bis(2,4,6-trimethylphenyl)ethane-1,2-diylbis(nitrilomethylidyne)]bis(pentane-2,4-dionato)-<i>N</i>,<i>N</i>',<i>O</i>,<i>O</i>'}cobalt(III) tetrahydrofuran solvate
• Authors of publication: Ohba, Shigeru; Nagata, Takushi; Yamada, Tohru
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: m124 - m126
• a: 13.667 ± 0.002 Å
• b: 15.046 ± 0.002 Å
• c: 17.764 ± 0.002 Å
• α: 90°
• β: 100.32 ± 0.01°
• γ: 90°
• Cell volume: 3593.8 ± 0.8 ų
• Cell temperature: 297 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes