Information card for entry 4084263

Structure parameters

• Formula: C50 H59 Cl2 N2 O2 P Pt
• Calculated formula: C50 H59 Cl2 N2 O2 P Pt
• SMILES: C12=[Pt]3(Oc4c(cc(cc4N1C=CN2c1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O3)C(C)(C)C)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)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: 18.5324 ± 0.0003 Å
• b: 9.9581 ± 0.0001 Å
• c: 28.9308 ± 0.0004 Å
• α: 90°
• β: 119.271 ± 0.001°
• γ: 90°
• Cell volume: 4657.39 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No