Information card for entry 7118145

Structure parameters

• Formula: C26 H38 N4 O3
• Calculated formula: C26 H38 N4 O3
• SMILES: [O-]c1c(cc(N(=O)=O)cc1c1[nH]ccc1)c1[nH]ccc1.[N+](CCC)(CCC)(CCC)CCC
• 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: 16.8579 ± 0.0005 Å
• b: 8.6583 ± 0.0003 Å
• c: 18.4879 ± 0.0005 Å
• α: 90°
• β: 111.416 ± 0.0015°
• γ: 90°
• Cell volume: 2512.18 ± 0.14 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No