Information card for entry 1554107

Structure parameters

• Formula: C60 H62 Cl8 O8
• Calculated formula: C60 H62 Cl8 O8
• Title of publication: Pyrene-Like HOMO Governs Polaron Delocalization in Model Graphitic Strips: A Combined Experimental and Computational Analysis
• Authors of publication: Ivanov, Maxim V.; Shukla, Ruchi; Lindeman, Sergey V.; Wang, Denan; Rathore, Rajendra
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 43
• Pages of publication: 24527
• a: 7.2423 ± 0.0002 Å
• b: 13.4771 ± 0.0003 Å
• c: 16.3116 ± 0.0005 Å
• α: 110.15 ± 0.002°
• β: 97.962 ± 0.002°
• γ: 101.905 ± 0.002°
• Cell volume: 1423.93 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No