Information card for entry 1554108

Structure parameters

• Formula: C62 H66 Cl18 O8 Sb
• Calculated formula: C62 H66 Cl18 O8 Sb
• 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: 9.8693 ± 0.0005 Å
• b: 13.3894 ± 0.0006 Å
• c: 14.5898 ± 0.0007 Å
• α: 102.43 ± 0.003°
• β: 95.186 ± 0.002°
• γ: 106.663 ± 0.003°
• Cell volume: 1779.7 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No