Information card for entry 2213890

Structure parameters

• Chemical name: 2,5-Bis(2-naphthylmethylsulfanyl)-1-thia-3,4-diazacyclopenta-2,5-diene
• Formula: C24 H18 N2 S3
• Calculated formula: C24 H18 N2 S3
• SMILES: c1(sc(nn1)SCc1c2c(ccc1)cccc2)SCc1c2c(ccc1)cccc2
• Title of publication: 2,5-Bis(2-naphthylmethylsulfanyl)-1-thia-3,4-diazacyclopenta-2,5-diene
• Authors of publication: How, Fiona N.-F.; Watkin, David J.; Crouse, Karen A.; M. Ibrahim M. Tahir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2913 - o2913
• a: 8.2095 ± 0.0001 Å
• b: 12.9738 ± 0.0002 Å
• c: 18.8054 ± 0.0003 Å
• α: 90°
• β: 93.2975 ± 0.0007°
• γ: 90°
• Cell volume: 1999.62 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes