Information card for entry 2108423

Structure parameters

• Formula: C20 H16 Co N6 S2
• Calculated formula: C20 H16 Co N6 S2
• SMILES: [Co]([n]1c(c2ccccc2)[nH]cc1)([n]1c(c2ccccc2)[nH]cc1)(N=C=S)N=C=S
• Title of publication: Influence of ligand positional isomerism on the molecular and supramolecular structures of cobalt(II)-phenylimidazole complexes
• Authors of publication: Duros, Vasilios; Papatriantafyllopoulou, Constantina; Kitos, Alexandros A.; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• a: 17.5108 ± 0.0014 Å
• b: 13.8088 ± 0.0013 Å
• c: 18.915 ± 0.0016 Å
• α: 90°
• β: 114.745 ± 0.009°
• γ: 90°
• Cell volume: 4153.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes