Information card for entry 4102327

Structure parameters

• Formula: C12 H11 F N2 O
• Calculated formula: C12 H11 F N2 O
• SMILES: Fc1ccccc1/C=C/1N=C(N(C1=O)C)C
• Title of publication: Topochemistry and Photomechanical Effects in Crystals of Green Fluorescent Protein-like Chromophores: Effects of Hydrogen Bonding and Crystal Packing
• Authors of publication: Panče Naumov; Janusz Kowalik; Kyril M. Solntsev; Anthony Baldridge; Jong-Seok Moon; Christine Kranz; Laren M. Tolbert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5845 - 5857
• a: 7.1277 ± 0.0001 Å
• b: 11.2873 ± 0.0002 Å
• c: 13.6337 ± 0.0002 Å
• α: 90°
• β: 105.186 ± 0.001°
• γ: 90°
• Cell volume: 1058.56 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0624
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No