Information card for entry 4116996

Structure parameters

• Formula: C19 H26 O3 S
• Calculated formula: C19 H25 O3 S
• SMILES: c1(=O)ccc2ccc(cc2o1)OCCCCCCCCCCS
• Title of publication: Self-Assembled Monolayers of 7-(10-Thiodecoxy)coumarin on Gold: Synthesis, Characterization, and Photodimerization
• Authors of publication: Weijin Li; Vincent Lynch; Heike Thompson; Marye Anne Fox
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 7211 - 7217
• a: 4.121 ± 0.001 Å
• b: 38.907 ± 0.007 Å
• c: 11.03 ± 0.002 Å
• α: 90°
• β: 93.68 ± 0.01°
• γ: 90°
• Cell volume: 1764.9 ± 0.6 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1394
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections: 0.2468
• Weighted residual factors for significantly intense reflections: 0.2178
• Goodness-of-fit parameter for all reflections: 1.202
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No