Information card for entry 4320433

Structure parameters

• Formula: C34 H45 Cl2 N O2 P2 S
• Calculated formula: C34 H45 Cl2 N O2 P2 S
• SMILES: S1c2c(OP(Cl)N(P(Cl)Oc3c1cc(cc3C(C)(C)C)C(C)(C)C)c1ccccc1)c(cc(c2)C(C)(C)C)C(C)(C)C
• Title of publication: New 10-Membered Inorganic Heterocyclic Diphosphanes, PhN(PX)2{(-OC6H2(tBu)2)(μ-S)((tBu)2C6H2O-)} (X = Cl, F). Synthesis and Transition Metal Complexes (Molybdenum(0), Ruthenium(II), Palladium(II), and Platinum(II)) of Heterocyclic Diphosphanes. Crystal and Molecular Structures of the Chloro Derivative, PhN(PCl)2{(-OC6H2(tBu)2)(μ-S)((tBu)2C6H2O-)}, and of a Molybdenum(0) Complex of the Fluoro Derivative, [Mo(CO)3{η3-PhN(PF)2{(-OC6H2(tBu)2)(μ-S)((tBu)2C6H2O-)}-κP,κP,κS}]
• Authors of publication: Maravanji S. Balakrishna; Rashmishree Panda; Joel T. Mague
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 5620 - 5625
• a: 9.8492 ± 0.0008 Å
• b: 17.6284 ± 0.0019 Å
• c: 21.2737 ± 0.0017 Å
• α: 90°
• β: 102.918 ± 0.006°
• γ: 90°
• Cell volume: 3600.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1772
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No