Information card for entry 7036355

Structure parameters

• Formula: C78 H86 Cl2 N4 O4 P4 Pd2 S4
• Calculated formula: C78 H86 Cl2 N4 O4 P4 Pd2 S4
• SMILES: c1(ccc(s1)n1c2ccccc2cc1)[P@](O)([Pd]1([P@@](=O)(c2sc(n3c4ccccc4cc3)cc2)C(C)(C)C)[Cl][Pd]([Cl]1)([P@@](c1ccc(n2c3ccccc3cc2)s1)(O)C(C)(C)C)[P@](=O)(c1sc(n2c3ccccc3cc2)cc1)C(C)(C)C)C(C)(C)C.c1ccccc1C.c1ccccc1C
• Title of publication: Developing five-membered heterocycle substituted phosphinous acids as ligands for palladium-catalyzed Suzuki-Miyaura and Catellani reactions.
• Authors of publication: Chang, Ting-Wei; Ho, Pei-Yun; Mao, Kuo-Chung; Hong, Fung-E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 39
• Pages of publication: 17129 - 17142
• a: 10.2731 ± 0.0007 Å
• b: 13.1092 ± 0.0008 Å
• c: 14.9365 ± 0.0009 Å
• α: 76.843 ± 0.005°
• β: 89.855 ± 0.005°
• γ: 76.048 ± 0.005°
• Cell volume: 1898 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No