Information card for entry 2239236

Structure parameters

• Chemical name: 4-Bromo-2-(5-bromothiophen-2-yl)-1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethyl-1<i>H</i>-benzimidazole
• Formula: C18 H13 Br3 N2 S2
• Calculated formula: C18 H13 Br3 N2 S2
• SMILES: Brc1ccc(s1)Cn1c(nc2c1cc(C)c(c2Br)C)c1ccc(s1)Br
• Title of publication: 4-Bromo-2-(5-bromothiophen-2-yl)-1-[(5-bromothiophen-2-yl)methyl]-5,6-dimethyl-1<i>H</i>-benzimidazole
• Authors of publication: Geiger, H. Cristina; Donohoe, James S.; Geiger, David K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o486 - o487
• a: 13.6796 ± 0.0013 Å
• b: 9.6144 ± 0.0008 Å
• c: 14.8093 ± 0.0015 Å
• α: 90°
• β: 98.305 ± 0.003°
• γ: 90°
• Cell volume: 1927.3 ± 0.3 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: 0.0739
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes