Information card for entry 4033879

Structure parameters

• Formula: C29.5 H16.5 Cl1.5 O2
• Calculated formula: C29.5 H16.5 Cl1.5 O2
• SMILES: c1(=O)ccc2c(ccc3c2c2c(cc3)ccc3c2c2c(cc3)ccc3c2cccc3)o1.C(Cl)(Cl)Cl
• 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: 12.1609 ± 0.001 Å
• b: 9.9347 ± 0.0008 Å
• c: 34.851 ± 0.003 Å
• α: 90°
• β: 96.334 ± 0.002°
• γ: 90°
• Cell volume: 4184.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.2358
• Residual factor for significantly intense reflections: 0.1441
• Weighted residual factors for significantly intense reflections: 0.3355
• Weighted residual factors for all reflections included in the refinement: 0.3741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No