Information card for entry 7036356

Structure parameters

• Formula: C64 H70 Br2 N4 O4 P4 Pd2 S4
• Calculated formula: C64 H70 Br2 N4 O4 P4 Pd2 S4
• SMILES: [Br]1[Pd]([P@](c2ccc(n3ccc4c3cccc4)s2)(O)C(C)(C)C)([P@@](=O)(c2sc(n3ccc4c3cccc4)cc2)C(C)(C)C)[Br][Pd]1([P@@](c1ccc(n2ccc3c2cccc3)s1)(O)C(C)(C)C)[P@](=O)(c1sc(n2ccc3c2cccc3)cc1)C(C)(C)C
• 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: 12.9948 ± 0.0009 Å
• b: 32.593 ± 0.002 Å
• c: 8.0889 ± 0.0004 Å
• α: 90°
• β: 105.09 ± 0.006°
• γ: 90°
• Cell volume: 3307.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1914
• Residual factor for significantly intense reflections: 0.1621
• Weighted residual factors for significantly intense reflections: 0.3286
• Weighted residual factors for all reflections included in the refinement: 0.3409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.335
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No