Information card for entry 4033874

Structure parameters

• Formula: C31 H16 F3 O4
• Calculated formula: C31 H16 F3 O4
• SMILES: o1c(=O)ccc2c1c1c3c4c(ccc5c4c4c(cc5)cccc4)ccc3ccc1cc2.FC(F)(F)C(=O)[O-]
• Title of publication: Coumarin-Annelated Regioisomeric Heptahelicenes: Influence of Helicity on Excited-State Properties and Chiroptical Properties.
• Authors of publication: Mukhopadhyay, Arindam; Jana, Kanyashree; Hossen, Tousif; Sahu, Kalyanasis; Moorthy, Jarugu Narasimha
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 10658 - 10668
• a: 12.3004 ± 0.0005 Å
• b: 26.5371 ± 0.0011 Å
• c: 7.3874 ± 0.0003 Å
• α: 90°
• β: 107.915 ± 0.001°
• γ: 90°
• Cell volume: 2294.45 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No