Information card for entry 1514284

Structure parameters

• Formula: C41 H31 Cl4 N O2 Pt S
• Calculated formula: C41 H31 Cl4 N O2 Pt S
• SMILES: C(Cl)(Cl)Cl.[Pt]1(c2c(c3[n]1cccc3)c1c(c(OC)c2)ccc2ccc3ccc4ccc5ccccc5c4c3c12)(Cl)[S](=O)(c1ccc(cc1)C)C
• Title of publication: Straightforward access to mono- and bis-cycloplatinated helicenes that display circularly polarized phosphorescence using crystallization resolution methods.
• Authors of publication: Shen, Chengshuo; Anger, Emmanuel; Srebro, Monika; Vanthuyne, Nicolas; Deol, Kirandeep K.; Jefferson, Jr, Truman D; Muller, Gilles; Gareth Williams, J. A.; Toupet, Loïc; Roussel, Christian; Autschbach, Jochen; Réau, Régis; Crassous, Jeanne
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1915 - 1927
• a: 13.2528 ± 0.0002 Å
• b: 14.7365 ± 0.0002 Å
• c: 18.3823 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3590.06 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No