Information card for entry 4105798

Structure parameters

• Formula: C27 H24 Cl3 N O2 Pt S
• Calculated formula: C27 H24 Cl3 N O2 Pt S
• SMILES: [Pt]1(c2c(c3[n]1cccc3)c1c(c(OC)c2)ccc2ccc3ccccc3c12)(Cl)[S](=O)(C)C.ClCCl
• Title of publication: From Hetero- to Homochiral Bis(metallahelicene)s Based on a PtIII-PtIII Bonded Scaffold: Isomerization, Structure, and Chiroptical Properties
• Authors of publication: Emmanuel Anger; Mark Rudolph; Chengshuo Shen; Nicolas Vanthuyne; Loïc Toupet; Christian Roussel; Jochen Autschbach; Jeanne Crassous; Régis Réau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3800 - 3803
• a: 9.5249 ± 0.0002 Å
• b: 20.4922 ± 0.0004 Å
• c: 26.6299 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5197.79 ± 0.18 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No