Information card for entry 1566166

Structure parameters

• Common name: methoxyphenoxy bromobenzo thiadiazole
• Chemical name: 4-(4-methoxyphenoxy)-7-bromobenzo[c][1,2,5]thiadiazole
• Formula: C13 H9 Br N2 O2 S
• Calculated formula: C13 H9 Br N2 O2 S
• SMILES: Brc1c2nsnc2c(Oc2ccc(OC)cc2)cc1
• Title of publication: Phenoxy-benzothiadiazole dyes: Synthesis, photophysical properties and preliminary application in OLEDs
• Authors of publication: Pazini, Alessandra; Maqueira, Luis; Avila, Harold C.; Valente, Felipe M.; Aderne, Rian E.; Back, Davi; Aucélio, Ricardo Q.; Cremona, Marco; Limberger, Jones
• Journal of publication: Tetrahedron Letters
• Year of publication: 2018
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 2994 - 2999
• a: 4.4218 ± 0.0002 Å
• b: 28.1414 ± 0.0011 Å
• c: 10.3354 ± 0.0004 Å
• α: 90°
• β: 97.899 ± 0.001°
• γ: 90°
• Cell volume: 1273.89 ± 0.09 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No