Information card for entry 7118143

Structure parameters

• Formula: C14 H11 N3 O3
• Calculated formula: C14 H11 N3 O3
• SMILES: [nH]1cccc1c1c(O)c(cc(N(=O)=O)c1)c1[nH]ccc1
• 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: 10.342 ± 0.006 Å
• b: 6.841 ± 0.004 Å
• c: 17.218 ± 0.01 Å
• α: 90°
• β: 102.267 ± 0.015°
• γ: 90°
• Cell volume: 1190.4 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No