Information card for entry 4102335

Structure parameters

• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: c1c(O)cccc1/C=C\1C(=O)N(C(=N1)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: 10.2568 ± 0.0003 Å
• b: 10.47 ± 0.0003 Å
• c: 12.1996 ± 0.0005 Å
• α: 96.512 ± 0.002°
• β: 106.279 ± 0.002°
• γ: 118.988 ± 0.001°
• Cell volume: 1050.44 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No