Information card for entry 4102330

Structure parameters

• Chemical name: (Z)-4-(2,5-diemethylbenzylidene)-1,2-dimethyl- 1H-imidazol-5(4H)-one
• Formula: C14 H16 N2 O
• Calculated formula: C14 H16 N2 O
• SMILES: N1=C(N(C(=O)/C1=C/c1c(cc(cc1)C)C)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: 27.911 ± 0.007 Å
• b: 27.911 ± 0.007 Å
• c: 8.407 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5672 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No