Information card for entry 1554103

Structure parameters

• Formula: C48 H44 Cl6 O4 Sb
• Calculated formula: C48 H44 Cl6 O4 Sb
• SMILES: O(c1cc2C3(C)c4c(C(C)(c2cc1OC)c1c3cccc1)cccc4)C.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl.C12(C)c3c(C(C)(c4c1cccc4)c1c2cccc1)cc(OC)c(OC)c3
• 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: 8.0069 ± 0.0008 Å
• b: 15.6265 ± 0.0016 Å
• c: 17.2565 ± 0.0018 Å
• α: 90°
• β: 95.002 ± 0.002°
• γ: 90°
• Cell volume: 2150.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No