Information card for entry 7030600

Structure parameters

• Formula: C13 H9 N O S
• Calculated formula: C13 H9 N O S
• SMILES: n1c(sc2c1cccc2)c1c(O)cccc1
• Title of publication: Syntheses, characterization, and ethylene polymerization of titanium and zirconium complexes with [N, O] ligands
• Authors of publication: Jia, Ai-Quan; Jin, Guo-Xin
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 41
• Pages of publication: 8838 - 8845
• a: 12.432 ± 0.005 Å
• b: 5.863 ± 0.003 Å
• c: 15.623 ± 0.007 Å
• α: 90°
• β: 111.696 ± 0.006°
• γ: 90°
• Cell volume: 1058.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1575
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1803
• Weighted residual factors for all reflections included in the refinement: 0.1996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.83
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002569
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No