Information card for entry 4028586

Structure parameters

• Common name: 1,5-bis(pentyliminomethyl)-2,6-dihydroxynaphthalene
• Formula: C22 H30 N2 O2
• Calculated formula: C22 H30 N2 O2
• SMILES: c12ccc(c(c1ccc(c2/C=[NH+]/CCCCC)[O-])/C=[NH+]/CCCCC)[O-]
• Title of publication: Mutual Interference between Intramolecular Proton Transfer Sites through the Adjoining π-Conjugated System in Schiff Bases of Double-Headed, Fused Salicylaldehydes
• Authors of publication: Hirohiko Houjou; Hajime Shingai; Keisuke Yagi; Isao Yoshikawa; Koji Araki
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 9021 - 9031
• a: 8.638 ± 0.001 Å
• b: 11.502 ± 0.001 Å
• c: 9.89 ± 0.001 Å
• α: 90°
• β: 101.376 ± 0.002°
• γ: 90°
• Cell volume: 963.31 ± 0.17 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0536
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No