Information card for entry 4105796

Structure parameters

• Formula: C64 H46 Cl6 N2 O6 Pt2
• Calculated formula: C64 H46 Cl6 N2 O6 Pt2
• SMILES: C(Cl)Cl.C(Cl)Cl.[Pt]123([Pt]4(Cl)([O]=C(O1)c1ccccc1)(OC(=[O]3)c1ccccc1)[n]1c(c3c4cc(OC)c4ccc5ccc6ccccc6c5c34)cccc1)(Cl)[n]1c(c3c2cc(OC)c2ccc4ccc5ccccc5c4c32)cccc1
• 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: 14.8232 ± 0.0008 Å
• b: 25.049 ± 0.001 Å
• c: 15.2283 ± 0.0007 Å
• α: 90°
• β: 96.895 ± 0.004°
• γ: 90°
• Cell volume: 5613.5 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No