Information card for entry 1554110

Structure parameters

• Formula: C50 H42 Cl10 Sb
• Calculated formula: C50 H42 Cl10 Sb
• SMILES: c12c3cc(cc1c1c(c4c2c(c2c3c3c(c5c2cccc5)cccc3)cc(c4)C(C)(C)C)c2ccccc2c2c1cccc2)C(C)(C)C.C(Cl)Cl.Cl[Sb](Cl)(Cl)(Cl)(Cl)[Cl-].C(Cl)Cl
• 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: 9.8602 ± 0.0003 Å
• b: 10.0886 ± 0.0002 Å
• c: 14.1215 ± 0.0003 Å
• α: 71.273 ± 0.001°
• β: 74.028 ± 0.001°
• γ: 61.981 ± 0.001°
• Cell volume: 1161.38 ± 0.05 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: 0.0251
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No