Information card for entry 8000199

Structure parameters

• Formula: C14 H12 N4 O
• Calculated formula: C14 H12 N4 O
• SMILES: [nH]1ccnc1/C=C1\N=C(N(C1=O)C)c1ccccc1
• Title of publication: Synthesized Blue Fluorescent Protein Analogue with Tunable Colors from Excited-State Intramolecular Proton Transfer through an N–H···N Hydrogen Bond
• Authors of publication: Fang, Xinxiu; Wang, Yan; Wang, Dan; Zhao, Guiyan; Zhang, Wenwen; Ren, Aimin; Wang, Haiyu; Xu, Jingwei; Gao, Bing-Rong; Yang, Wei
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 92
• a: 7.5326 ± 0.0011 Å
• b: 9.6002 ± 0.0013 Å
• c: 10.1649 ± 0.0014 Å
• α: 99.619 ± 0.002°
• β: 109.189 ± 0.002°
• γ: 109.599 ± 0.002°
• Cell volume: 621.42 ± 0.15 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No