Information card for entry 4322427

Structure parameters

• Formula: C14 H12 O4 S
• Calculated formula: C14 H12 O4 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)Oc1cccccc1=O
• Title of publication: Bridged Aminotroponiminate Complexes of the Lanthanides
• Authors of publication: Peter W. Roesky; Markus R. Bürgstein
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 5629 - 5632
• a: 7.8987 ± 0.0008 Å
• b: 14.976 ± 0.002 Å
• c: 10.7734 ± 0.0013 Å
• α: 90 ± 0.02°
• β: 96.242 ± 0.011°
• γ: 90 ± 0.013°
• Cell volume: 1266.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.1109
• Goodness-of-fit parameter for all reflections: 1.079
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No