Information card for entry 7155216

Structure parameters

• Formula: C28 H45 Br Cl N5 O
• Calculated formula: C28 H45 Br Cl N5 O
• SMILES: [nH]1cccc1c1nc(nc(c1)c1[nH]ccc1)Br.[N+](CCCC)(CCCC)(CCCC)CCCC.[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: 18.4725 ± 0.0003 Å
• b: 8.3873 ± 0.0001 Å
• c: 19.5557 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3029.85 ± 0.09 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No