Information card for entry 8000083

Structure parameters

• Formula: C10 H7 N O3
• Calculated formula: C10 H7 N O3
• SMILES: OC(=O)c1c([O-])ccc2ccc[nH+]c12
• Title of publication: A Genuine Intramolecular Proton Relay System Undergoing Excited-State Double Proton Transfer Reaction
• Authors of publication: Tang, Kuo-Chun; Chen, Chyi-Lin; Chuang, Hsiao-Han; Chen, Jien-Lian; Chen, Yi-Ju; Lin, Yi-Chih; Shen, Jiun-Yi; Hu, Wei-Ping; Chou, Pi-Tai
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 24
• Pages of publication: 3063
• a: 5.2307 ± 0.0001 Å
• b: 9.6701 ± 0.0002 Å
• c: 15.5374 ± 0.0003 Å
• α: 90°
• β: 98.565 ± 0.002°
• γ: 90°
• Cell volume: 777.14 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.045
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No