Information card for entry 7116573

Structure parameters

• Formula: C16 H14.5 Br2 Co N5.5 O
• Calculated formula: C16 H14.5 Br2 Co N5.5 O
• SMILES: [Co](Br)(Br)(Oc1nn([n+](n1)c1ccccc1)c1ccccc1)[N]#CC.N#CC
• Title of publication: A synthetic strategy for switching the single ion anisotropy in tetrahedral Co(II) complexes
• Authors of publication: Shefali Vaidya; Apoorva Upadhyay; Saurabh Kumar Singh; Tulika Gupta; Subrata Tewary; Stuart K. Langley; James P. S. Walsh; Keith S. Murray; Gopalan Rajaraman; Maheswaran Shanmugam
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3739
• a: 9.832 ± 0.002 Å
• b: 13.304 ± 0.003 Å
• c: 15.925 ± 0.004 Å
• α: 105.24 ± 0.004°
• β: 103.61 ± 0.005°
• γ: 90.386 ± 0.003°
• Cell volume: 1948.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.2054
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No