Information card for entry 7016386

Structure parameters

• Formula: C36 H37 O3 P
• Calculated formula: C36 H37 O3 P
• SMILES: p1(Oc2c(cc(cc2)C(C)(C)C)C(C)(C)C)oc2c(cc3ccccc3c2c2c3ccccc3cc(c2o1)C)C
• Title of publication: Chiral palladacycles based on resorcinol monophosphite ligands: the role of the meta-hydroxyl in ligand C-H activation and catalysis.
• 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: 9042 - 9050
• a: 9.9688 ± 0.0011 Å
• b: 9.1502 ± 0.001 Å
• c: 16.0481 ± 0.0017 Å
• α: 90°
• β: 99.461 ± 0.004°
• γ: 90°
• Cell volume: 1443.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No