Information card for entry 7154004

Structure parameters

• Formula: C17 H12 O3 S
• Calculated formula: C17 H12 O3 S
• SMILES: S(c1c(O)cccc1)C1=C(C(=O)c2c(C1=O)cccc2)C
• Title of publication: Multiple optical properties of a naphthoquinone pigment: 2-methyl-3-(hydroxyphenylthio)-1,4-naphthalenedione.
• Authors of publication: Akiyama, Hirotaka; Inoue, Takafumi; Tajima, Nobuo; Kuroda, Reiko; Imai, Yoshitane
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 40
• Pages of publication: 7965 - 7970
• a: 13.1132 ± 0.0016 Å
• b: 7.6905 ± 0.0009 Å
• c: 28.214 ± 0.004 Å
• α: 90°
• β: 103.057 ± 0.002°
• γ: 90°
• Cell volume: 2771.7 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No