Information card for entry 4112231

Structure parameters

• Formula: C31 H25 N5 O2
• Calculated formula: C31 H25 N5 O2
• SMILES: O.O.n1cccc2ccc3c([nH]c4c3CCc3c4nc4c(c3)CCc3c4[nH]c4c3ccc3c4nccc3)c12
• Title of publication: Multiple Hydrogen Bonds Tuning Guest/Host Excited-State Proton Transfer Reaction: Its Application in Molecular Recognition
• Authors of publication: He-Chun Chou; Chin-Hao Hsu; Yi-Ming Cheng; Chung-Chih Cheng; Hsiao-Wei Liu; Shih-Chieh Pu; Pi-Tai Chou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1650 - 1651
• a: 9.9918 ± 0.0001 Å
• b: 10.3292 ± 0.0001 Å
• c: 11.8025 ± 0.0002 Å
• α: 89.8091 ± 0.0006°
• β: 89.7055 ± 0.0006°
• γ: 81.5132 ± 0.0006°
• Cell volume: 1204.75 ± 0.03 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No