Information card for entry 7155215

Structure parameters

• Formula: C24 H17 Br N4
• Calculated formula: C24 H17 Br N4
• SMILES: [nH]1c(c2ccccc2)ccc1c1nc(nc(c1)c1[nH]c(cc1)c1ccccc1)Br
• 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: 13.262 ± 0.005 Å
• b: 5.685 ± 0.002 Å
• c: 25.48 ± 0.009 Å
• α: 90°
• β: 101.506 ± 0.001°
• γ: 90°
• Cell volume: 1882.4 ± 1.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0221
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No