Information card for entry 7110995

Structure parameters

• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: o1c(C)c(cc1C)c1cc(N)c(C#N)c2OC(=O)C(c12)=C(C1CC1)C1CC1
• Title of publication: Thermally stable fatigue resistant near infrared active photochromic compounds, exemplified by 6-amino-7-cyano-3-(dicyclopropylmethylene)-4-(2,5-dimethyl-3-furyl)-benzofuran-2(3H)-one
• Authors of publication: Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Rowles, Neil G.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 15
• Pages of publication: 1397
• a: 9.372 ± 0.008 Å
• b: 11.198 ± 0.007 Å
• c: 17.679 ± 0.007 Å
• α: 90°
• β: 101.07 ± 0.04°
• γ: 90°
• Cell volume: 1821 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.137
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.0676
• Goodness-of-fit parameter for all reflections: 0.542
• Goodness-of-fit parameter for significantly intense reflections: 0.816
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No