Information card for entry 2006476

Structure parameters

• Chemical name: 2,13-Dithia[3]metacyclo[3](2,3)-naphthalenophane
• Formula: C20 H18 S2
• Calculated formula: C20 H18 S2
• SMILES: C1SCc2cc3ccccc3cc2CSCc2cccc1c2
• Title of publication: 2,13-Dithia[3]metacyclo[3](2,3)naphthalenophane and 2,13-Dithia[3]metacyclo[3](1,7)naphthalenophane
• Authors of publication: Jones, Peter G.; Kuś, Piotr
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1307 - 1310
• a: 19.604 ± 0.002 Å
• b: 9.7659 ± 0.0012 Å
• c: 17.8787 ± 0.0018 Å
• α: 90°
• β: 105.524 ± 0.008°
• γ: 90°
• Cell volume: 3298 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.0934
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No