Information card for entry 7118148

Structure parameters

• Formula: C21 H21 N5 O3
• Calculated formula: C21 H21 N5 O3
• SMILES: O=N(=O)c1cc(c([O-])c(c1)c1[nH]ccc1)c1[nH]ccc1.[nH+]1ccc(cc1)N(C)C
• Title of publication: Dipyrrolyphenol as a precursor of π-electronic anion that forms ion pairs with cations.
• Authors of publication: Maeda, Hiromitsu; Fukui, Ayaka; Yamakado, Ryohei; Yasuda, Nobuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 99
• Pages of publication: 17572 - 17575
• a: 9.516 ± 0.003 Å
• b: 16.738 ± 0.005 Å
• c: 12.25 ± 0.003 Å
• α: 90°
• β: 107.8 ± 0.008°
• γ: 90°
• Cell volume: 1857.8 ± 0.9 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No