Information card for entry 4305766

Structure parameters

• Chemical name: 1,4-Bis(bis(dimethoxythiophosphoryl)amino)benzene
• Formula: C14 H28 N2 O8 P4 S4
• Calculated formula: C14 H28 N2 O8 P4 S4
• SMILES: N(c1ccc(N(P(OC)(OC)=S)P(OC)(OC)=S)cc1)(P(OC)(OC)=S)P(OC)(OC)=S
• Title of publication: New Tetraphosphane Ligands {(X2P)2NC6H4N(PX2)2} (X = Cl, F, OMe, OC6H4OMe-o): Synthesis, Derivatization, Group 10 and 11 Metal Complexes and Catalytic Investigations. DFT Calculations on Intermolecular P...P Interactions in Halo-Phosphines
• Authors of publication: Chelladurai Ganesamoorthy; Maravanji S. Balakrishna; Joel T. Mague; Heikki M. Tuononen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7035 - 7047
• a: 17.167 ± 0.001 Å
• b: 10.5425 ± 0.0008 Å
• c: 14.584 ± 0.001 Å
• α: 90°
• β: 93.93 ± 0.001°
• γ: 90°
• Cell volume: 2633.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0327
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No