Information card for entry 2015991

Structure parameters

• Chemical name: Tris(thianthrenediium) bis(dodecamethylcarba-closo-dodecaborate) dichloromethane tetrasolvate
• Formula: C66 H104 B22 Cl8 S6
• Calculated formula: C66 H104 B22 Cl8 S6
• Title of publication: Tris(thianthrene)(2+) bis(dodecamethylcarba-<i>closo</i>-dodecaborate) dichloromethane tetrasolvate: a crossed triple-decker π-trimer dication
• Authors of publication: Rosokha, Sergiy V.; Lu, Jianjiang; Rosokha, Tetyana Y.; Kochi, Jay K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o347 - o349
• a: 21.585 ± 0.008 Å
• b: 14.573 ± 0.004 Å
• c: 16.523 ± 0.005 Å
• α: 90°
• β: 126.013 ± 0.01°
• γ: 90°
• Cell volume: 4204 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes