Information card for entry 4025859

Structure parameters

• Formula: C21 H20 O2 S
• Calculated formula: C21 H20 O2 S
• SMILES: S(c1c(cccc1c1ccccc1OC)c1ccccc1OC)C
• Title of publication: Synthesis and Structure of m-Terphenyl Thio-, Seleno-, and Telluroethers
• Authors of publication: Uzma I. Zakai; Anna Błoch-Mechkour; Neil E. Jacobsen; Leif Abrell; Guangxin Lin; Gary S. Nichol; Thomas Bally; Richard S. Glass
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8363 - 8371
• a: 16.805 ± 0.005 Å
• b: 7.535 ± 0.002 Å
• c: 14.901 ± 0.005 Å
• α: 90°
• β: 111.354 ± 0.004°
• γ: 90°
• Cell volume: 1757.3 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No