Information card for entry 1554104

Structure parameters

• Formula: C26.77 H27.55 Cl7.55 O4 Sb
• Calculated formula: C26.774 H27.548 Cl7.548 O4 Sb
• 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: 24.449 ± 0.004 Å
• b: 15.41 ± 0.002 Å
• c: 26.186 ± 0.004 Å
• α: 90°
• β: 110.194 ± 0.002°
• γ: 90°
• Cell volume: 9259 ± 2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1848
• Residual factor for significantly intense reflections: 0.0724
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No