Information card for entry 2108426

Structure parameters

• Formula: C40 H40 Co N10 O2 S2
• Calculated formula: C40 H40 Co N10 O2 S2
• SMILES: [Co]([n]1c[nH]c(c1)c1ccccc1)(N=C=S)(N=C=S)([n]1c[nH]c(c1)c1ccccc1)([n]1c[nH]c(c1)c1ccccc1)[n]1c[nH]c(c1)c1ccccc1.OC.OC
• 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: 8.6822 ± 0.0008 Å
• b: 9.457 ± 0.0009 Å
• c: 13.6578 ± 0.0012 Å
• α: 103.023 ± 0.008°
• β: 95.901 ± 0.007°
• γ: 107.217 ± 0.008°
• Cell volume: 1026.15 ± 0.18 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: 0.05
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes