Information card for entry 1569242

Structure parameters

• Formula: C11 H8 N2
• Calculated formula: C11 H8 N2
• SMILES: [nH]1ccc2cc3cccnc3cc12
• Title of publication: Long-range hydrogen-bond relay catalyses the excited-state proton transfer reaction.
• Authors of publication: Chang, Kai-Hsin; Peng, Yu-Chiang; Su, Kuan-Hsuan; Lin, Yi-Hsien; Liu, Jiun-Chi; Liu, Ying-Hsuan; Hsu, Chao-Hsien; Yang, Hsiao-Ching; Chou, Pi-Tai
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 26
• Pages of publication: 7237 - 7247
• a: 5.7781 ± 0.0002 Å
• b: 10.145 ± 0.0004 Å
• c: 14.0978 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 826.4 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No