Information card for entry 7155213

Structure parameters

• Formula: C12 H9 Br N4
• Calculated formula: C12 H9 Br N4
• SMILES: c1ccc(c2cc(c3ccc[nH]3)nc(Br)n2)[nH]1
• Title of publication: Dipyrrolylpyrimidines as anion-responsive π-electronic systems.
• Authors of publication: Haketa, Yohei; Tamura, Yuki; Yasuda, Nobuhiro; Maeda, Hiromitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 8035 - 8038
• a: 10.8827 ± 0.0002 Å
• b: 7.0798 ± 0.0002 Å
• c: 15.4121 ± 0.0003 Å
• α: 90°
• β: 100.53 ± 0.0012°
• γ: 90°
• Cell volume: 1167.47 ± 0.05 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No