Information card for entry 1514285

Structure parameters

• Formula: C40 H30 Cl N O2 Pt S
• Calculated formula: C40 H30 Cl N O2 Pt S
• SMILES: c1cccc2c3c([Pt]([n]12)([S](C)(c1ccc(cc1)C)=O)Cl)cc(c1ccc2ccc4ccc5ccc6ccccc6c5c4c2c31)OC
• 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: 7.7976 ± 0.0002 Å
• b: 13.3596 ± 0.0004 Å
• c: 15.247 ± 0.0004 Å
• α: 90°
• β: 93.639 ± 0.002°
• γ: 90°
• Cell volume: 1585.12 ± 0.08 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No