Information card for entry 7006240

Structure parameters

• Formula: C30 H29 F3 O3 P2 Pd S
• Calculated formula: C30 H29 F3 O3 P2 Pd S
• SMILES: [Pd]12([P](CCC2CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F
• Title of publication: Dinuclear PCP pincer complexes from Lewis acidic [Pd(OTf)(PCP)] and basic [Pd(4-Spy)(PCP)] (OTf = triflate; 4-Spy = 4-pyridinethiolate; PCP = (-)CH(CH(2)CH(2)PPh(2))(2)).
• Authors of publication: Neo, Kian Eang; Huynh, Han Vinh; Koh, Lip Lin; Henderson, William; Hor, T. S. Andy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 48
• Pages of publication: 5701 - 5709
• a: 9.427 ± 0.0007 Å
• b: 10.6781 ± 0.0008 Å
• c: 15.8613 ± 0.0012 Å
• α: 98.489 ± 0.002°
• β: 93.482 ± 0.002°
• γ: 114.897 ± 0.001°
• Cell volume: 1418.89 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No