Information card for entry 2016090

Structure parameters

• Chemical name: 1,1'-thiobis(2-naphthol)
• Formula: C20 H14 O2 S
• Calculated formula: C20 H14 O2 S
• SMILES: S(c1c(O)ccc2ccccc12)c1c(O)ccc2ccccc12
• Title of publication: Two crystalline modifications of 1,1'-thiobis(2-naphthol)
• Authors of publication: Mague, Joel T.; Balakrishna, Maravanji S.; Punji, Banudhar; Suresh, Devarajan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o487 - o488
• a: 4.8053 ± 0.0006 Å
• b: 11.42 ± 0.001 Å
• c: 26.732 ± 0.003 Å
• α: 90°
• β: 93.181 ± 0.002°
• γ: 90°
• Cell volume: 1464.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes