Information card for entry 7039173

Structure parameters

• Formula: C33 H28 Br F2 N3 O2 Pt S2
• Calculated formula: C33 H28 Br F2 N3 O2 Pt S2
• SMILES: [Pt]12([n]3c([nH]c(c3c3c(sc(c3)C)C)c3c(sc(c3)C)C)c3c(O1)ccc(Br)c3)[n]1c(c3c2cc(F)cc3F)cccc1.OC
• Title of publication: Heteroleptic Ir(iii) and Pt(ii) complexes based on 2-(2,4-difluorophenyl)-pyridine and bisthienylethene BrLH: the influence of the metal center on structures, luminescence and photochromism.
• Authors of publication: Gong, Dan-Ping; Cao, Deng-Ke
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9328 - 9335
• a: 18.7488 ± 0.0014 Å
• b: 15.1208 ± 0.0011 Å
• c: 12.4253 ± 0.0009 Å
• α: 90°
• β: 106.711 ± 0.001°
• γ: 90°
• Cell volume: 3373.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0769
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No