Information card for entry 7155217

Structure parameters

• Formula: C40 H39 Br Cl N7 O0.5
• Calculated formula: C40 H39 Br Cl N7 O0.5
• SMILES: [nH]1cccc1c1nc(nc(c1)c1[nH]ccc1)Br.[n+]1(c2cccc3n(c4c5c(n(c6cccc1c6c5c23)CCC)ccc4)CCC)CCC.[Cl-].O
• 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: 11.2758 ± 0.0002 Å
• b: 13.2794 ± 0.0002 Å
• c: 14.0394 ± 0.0003 Å
• α: 65.8676 ± 0.0007°
• β: 83.1022 ± 0.0009°
• γ: 65.9622 ± 0.0007°
• Cell volume: 1749.38 ± 0.06 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1079
• Residual factor for significantly intense reflections: 0.0716
• Weighted residual factors for significantly intense reflections: 0.1647
• Weighted residual factors for all reflections included in the refinement: 0.2119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No