Information card for entry 1518106

Structure parameters

• Formula: C34 H20 N6 O2 S3
• Calculated formula: C34 H20 N6 O2 S3
• SMILES: s1nc2cc3C4c5c(C(c3cc2n1)c1c4c(c2nsnc2c1c1ccc(cc1)OC)c1ccc(cc1)OC)cc1c(c5)nsn1
• 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: 16.177 ± 0.003 Å
• b: 10.0848 ± 0.0017 Å
• c: 17.552 ± 0.003 Å
• α: 90°
• β: 96.892 ± 0.005°
• γ: 90°
• Cell volume: 2842.8 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1392
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No