Information card for entry 4084261

Structure parameters

• Formula: C37 H51 Cl N2 O3 Pt S
• Calculated formula: C37 H51 Cl N2 O3 Pt S
• SMILES: C12=[Pt](Oc3c(cc(cc3C(C)(C)C)C(C)(C)C)N1c1ccccc1N2c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O)([S](C)(C)=O)Cl
• Title of publication: Tridentate Complexes of Group 10 Bearing Bis-Aryloxide N-Heterocyclic Carbene Ligands: Synthesis, Structural, Spectroscopic, and Computational Characterization
• Authors of publication: Borré, Etienne; Dahm, Georges; Aliprandi, Alessandro; Mauro, Matteo; Dagorne, Samuel; Bellemin-Laponnaz, Stéphane
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 17
• Pages of publication: 4374
• a: 27.7907 ± 0.0016 Å
• b: 19.4404 ± 0.0013 Å
• c: 20.2932 ± 0.0011 Å
• α: 90°
• β: 131.834 ± 0.002°
• γ: 90°
• Cell volume: 8168.8 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No