Information card for entry 1516849

Structure parameters

• Formula: C74 H60 Cl1.5 F6 N6.5 O3.5 P Pd
• Calculated formula: C74 H60 Cl1.5 F6 N6.5 O3.5 P Pd
• SMILES: [Pd]12(Cl)[n]3c(cc(c4ccc(OCc5cc(cc6C(c7cc(cc(c7Oc56)COc5ccc(cc5)c5cc(nc(c5)c5ncccc5)c5ncccc5)C(C)(C)C)(C)C)C(C)(C)C)cc4)cc3c3[n]2cccc3)c2cccc[n]12.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl.C(#N)C.CCOCC
• Title of publication: Flexible dinucleating N,N,N-tridentate ligands based on a xanthene scaffold
• Authors of publication: Tanya Tan; Carolina Gimbert-Surinach; Mohan Bhadbhade; Stephen B. Colbran
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 55 - 61
• a: 21.035 ± 0.006 Å
• b: 13.514 ± 0.004 Å
• c: 25.839 ± 0.007 Å
• α: 90°
• β: 105.904 ± 0.015°
• γ: 90°
• Cell volume: 7064 ± 4 ų
• Cell temperature: 155 ± 2 K
• Ambient diffraction temperature: 155 ± 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: 0.1714
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2214
• Weighted residual factors for all reflections included in the refinement: 0.275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No