Information card for entry 1564020

Structure parameters

• Chemical name: 'Rhodamine-based (4,4?-di(n-hexyl)-6-phenyl-2,2?-bipyridine)platinum(II) acetylide'
• Formula: C51 H49 Cl2 N3 O3 Pt
• Calculated formula: C51 H49 Cl2 N3 O3 Pt
• SMILES: [Pt]12(c3ccccc3c3cc(cc([n]13)c1cc(cc[n]21)C(C)(C)C)C(C)(C)C)C#Cc1ccc2c(c1)Oc1c(C32c2ccccc2C(=O)O3)ccc(c1)N(CC)CC.ClCCl
• Title of publication: Switchable Phosphorescence and Delayed Fluorescence of a New Rhodamine-Like Dye Through the Allenylidene Formation in a Cyclometallated Platinum(II) System
• Authors of publication: Zhao, Shunan; zhu, yifan; Li, Ling; GUERCHAIS, Veronique; Boixel, Julien; Wong, Keith Man-Chung
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.4845 ± 0.0019 Å
• b: 24.408 ± 0.005 Å
• c: 17.785 ± 0.004 Å
• α: 90°
• β: 91.637 ± 0.007°
• γ: 90°
• Cell volume: 4983.3 ± 1.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1347
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No