Information card for entry 7016382

Structure parameters

• Formula: C58 H52 O6 P2
• Calculated formula: C58 H52 O6 P2
• SMILES: p1(Oc2cc(Op3oc4c(cc5ccccc5c4c4c5ccccc5cc(c4o3)C)C)c(cc2C(C)(C)C)C(C)(C)C)oc2c(cc3ccccc3c2c2c3ccccc3cc(c2o1)C)C
• Title of publication: Tuning ligand structure in chiral bis(phosphite) and mixed phosphite-phosphinite PCP-palladium pincer complexes.
• Authors of publication: Bedford, Robin B.; Chang, Yu-Ning; Haddow, Mairi F.; McMullin, Claire L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 35
• Pages of publication: 9034 - 9041
• a: 9.8619 ± 0.0002 Å
• b: 18.1864 ± 0.0003 Å
• c: 26.4065 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4736.07 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0649
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No