Information card for entry 1554105

Structure parameters

• Formula: C24 H22 O2
• Calculated formula: C24 H22 O2
• SMILES: O(c1cc2C3(c4c(cccc4)C(C)(c2cc1OC)c1c3cccc1)C)C
• Title of publication: Probing Charge Delocalization in Solid State Polychromophoric Cation Radicals Using X-ray Crystallography and DFT Calculations
• Authors of publication: Ivanova, Lena V.; Wang, Denan; Lindeman, Sergey; Ivanov, Maxim V.; Rathore, Rajendra
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 17
• Pages of publication: 9339
• a: 15.3874 ± 0.0003 Å
• b: 12.9063 ± 0.0003 Å
• c: 8.8 ± 0.0002 Å
• α: 90°
• β: 92.315 ± 0.001°
• γ: 90°
• Cell volume: 1746.2 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No