Information card for entry 4070427

Structure parameters

• Formula: C50 H52 Cl10 Tl2
• Calculated formula: C50 H52 Cl10 Tl2
• SMILES: C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.c1(c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[Tl]c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[Tl](Cl)(Cl)(Cl)[Cl-]
• Title of publication: Synthesis and Structure of Polynuclear Indoxanes and Thalloxanes Containing Bulkym-Terphenyl Substituents
• Authors of publication: Ahmad, S. Usman; Beckmann, Jens
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 24
• Pages of publication: 6893
• a: 10.461 ± 0.013 Å
• b: 15.55 ± 0.03 Å
• c: 18.038 ± 0.018 Å
• α: 87.74 ± 0.12°
• β: 75.3 ± 0.09°
• γ: 74.46 ± 0.12°
• Cell volume: 2733 ± 7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0702
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No