Information card for entry 7116574

Structure parameters

• Formula: C15 H13 Cl2 Co N5 S
• Calculated formula: C15 H13 Cl2 Co N5 S
• SMILES: [Co](Sc1nn([n+](n1)c1ccccc1)c1ccccc1)(Cl)(Cl)[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: 8.479 ± 0.0017 Å
• b: 9.071 ± 0.0018 Å
• c: 13.536 ± 0.003 Å
• α: 77.03 ± 0.03°
• β: 80.74 ± 0.03°
• γ: 67.56 ± 0.03°
• Cell volume: 934.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1071
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No