Information card for entry 1518105

Structure parameters

• Formula: C20 H8 N6 S3
• Calculated formula: C20 H8 N6 S3
• SMILES: s1nc2cc3C4c5c(C(c3cc2n1)c1c4cc2nsnc2c1)cc1nsnc1c5
• Title of publication: Selective Even-Numbered Bromination of Triptycene Tris(thiadiazoles).
• Authors of publication: Kohl, Bernd; Over, Lena Charlotte; Lohr, Thorsten; Vasylyeva, Mariya; Rominger, Frank; Mastalerz, Michael
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 5596 - 5599
• a: 11.5762 ± 0.0018 Å
• b: 13.295 ± 0.002 Å
• c: 11.717 ± 0.0019 Å
• α: 90°
• β: 94.065 ± 0.004°
• γ: 90°
• Cell volume: 1798.8 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No