Information card for entry 4314733

Structure parameters

• Formula: C11 H11 F3 N2 O3 S
• Calculated formula: C11 H11 F3 N2 O3 S
• SMILES: S(=O)(=O)(Oc1cc2nc(n(c2cc1)CC)C)C(F)(F)F
• Title of publication: Planned Failures from the Principle of Maximum Site Occupancy in Lanthanide Helicates
• Authors of publication: Jean-François Lemonnier; Laure Guénée; Gérald Bernardinelli; Jean-François Vigier; Bernard Bocquet; Claude Piguet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 1252 - 1265
• a: 6.2135 ± 0.0008 Å
• b: 9.0972 ± 0.0011 Å
• c: 12.4811 ± 0.0017 Å
• α: 102.04 ± 0.015°
• β: 101.67 ± 0.015°
• γ: 97.195 ± 0.014°
• Cell volume: 665.31 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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 significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No