Information card for entry 7116575

Structure parameters

• Formula: C15 H13 Br2 Co N5 S
• Calculated formula: C15 H13 Br2 Co N5 S
• SMILES: Br[Co](Br)(Sc1nn([n+](n1)c1ccccc1)c1ccccc1)[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: 8.441 ± 0.007 Å
• b: 9.015 ± 0.008 Å
• c: 13.725 ± 0.013 Å
• α: 77.19 ± 0.04°
• β: 80.64 ± 0.05°
• γ: 68.94 ± 0.04°
• Cell volume: 946.4 ± 1.5 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: 0.1005
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1484
• Weighted residual factors for all reflections included in the refinement: 0.1626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No