Information card for entry 7119641

Structure parameters

• Formula: C30 H22 Cl6 Sb
• Calculated formula: C30 H22 Cl6 Sb
• SMILES: c12c3c(cccc3c3c4c(cccc24)CCc2c3cccc2)CCc2c1cccc2.[Cl-][Sb](Cl)(Cl)(Cl)(Cl)Cl
• Title of publication: Isolation of a chiral anthracene cation radical: X-ray crystallography and computational interrogation of its racemization.
• Authors of publication: Ivanov, Maxim V.; Thakur, Khushabu; Bhatnagar, Anshul; Rathore, Rajendra
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 18
• Pages of publication: 2748 - 2751
• a: 29.7613 ± 0.001 Å
• b: 18.2178 ± 0.0006 Å
• c: 10.1451 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5500.5 ± 0.3 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No