Information card for entry 7056768

Structure parameters

• Formula: C13 H13 N3 O2 S
• Calculated formula: C13 H13 N3 O2 S
• SMILES: S=C(N/N=C(/c1c(=O)oc2c(c1)cccc2)C)NC
• Title of publication: Cyclometallated ruthenium(ii) complexes with 3-acetyl-2[H]-chromene-2-one derived CNS chelating ligand systems: synthesis, X-ray characterization and biological evaluation
• Authors of publication: Kalaiarasi, G.; Rajkumar, S. Rex Jeya; Dharani, S.; Fronczek, Frank R.; Muthukumar Nadar, M. S. A.; Prabhakaran, R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 336
• a: 9.279 ± 0.0005 Å
• b: 9.6051 ± 0.0005 Å
• c: 14.5588 ± 0.0008 Å
• α: 90°
• β: 90.782 ± 0.003°
• γ: 90°
• Cell volume: 1297.44 ± 0.12 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No