Information card for entry 2239717

Structure parameters

• Chemical name: 6-Bromo-<i>N</i>-(6-bromopyridin-2-yl)-<i>N</i>-[4-(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)phenyl]pyridin-2-amine
• Formula: C22 H15 Br2 N3 O2 S
• Calculated formula: C22 H15 Br2 N3 O2 S
• SMILES: c1c2c(c(c3ccc(cc3)N(c3cccc(n3)Br)c3cccc(n3)Br)s1)OCCO2
• Title of publication: 6-Bromo-<i>N</i>-(6-bromopyridin-2-yl)-<i>N</i>-[4-(2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)phenyl]pyridin-2-amine
• Authors of publication: Mitchell, Lauren A.; Holliday, Bradley J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o797
• a: 4.483 ± 0.004 Å
• b: 12.151 ± 0.009 Å
• c: 18.958 ± 0.013 Å
• α: 75.807 ± 0.018°
• β: 87.67 ± 0.03°
• γ: 89.62 ± 0.02°
• Cell volume: 1000.3 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes