Information card for entry 7055556

Structure parameters

• Chemical name: dibromido-4,7-diphenyl-2,9-dimethyl-1,10-phenantrolinecobalt(II)
• Formula: C26 H20 Br2 Co N2
• Calculated formula: C26 H20 Br2 Co N2
• SMILES: Br[Co]1(Br)[n]2c3c(c(cc2C)c2ccccc2)ccc2c(cc([n]1c32)C)c1ccccc1
• Title of publication: Tetracoordinate Co(ii) complexes containing bathocuproine and single molecule magnetism
• Authors of publication: Smolko, Lukáš; Černák, Juraj; Dušek, Michal; Titiš, Ján; Boča, Roman
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 8
• Pages of publication: 6593
• a: 12.9571 ± 0.0004 Å
• b: 22.7711 ± 0.0011 Å
• c: 7.8738 ± 0.0007 Å
• α: 90°
• β: 103.018 ± 0.004°
• γ: 90°
• Cell volume: 2263.4 ± 0.2 ų
• Cell temperature: 119.95 ± 0.14 K
• Ambient diffraction temperature: 119.95 K
• Number of distinct elements: 5
• 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: 0.0707
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for significantly intense reflections: 1.83
• Goodness-of-fit parameter for all reflections included in the refinement: 1.73
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No