Information card for entry 2012785

Structure parameters

• Chemical name: (3Z)-3-[1-(1,2-dimethyl-1H-indol-3-yl)-2,2,2- trifluoroethylidene]-4-(1-methylethylidene)dihydrofuran-2,5-dione
• Formula: C19 H16 F3 N O3
• Calculated formula: C19 H16 F3 N O3
• SMILES: FC(F)(F)C(=C\1C(=O)OC(=O)C1=C(C)C)\c1c2ccccc2n(C)c1C
• Title of publication: Structural properties of a series of photochromic fluorinated indolylfulgides
• Authors of publication: Wolak, Mason A.; Finn, Robert C.; Rarig Jr, Randy S.; Thomas, Craig J.; Hammond, Robert P.; Birge, Robert R.; Zubieta, Jon; Lees, Watson J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o389 - o393
• a: 11.66 ± 0.001 Å
• b: 17.164 ± 0.002 Å
• c: 17.102 ± 0.002 Å
• α: 90°
• β: 92.75 ± 0.02°
• γ: 90°
• Cell volume: 3418.7 ± 0.6 ų
• Cell temperature: 90 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.134
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes