Information card for entry 4066699

Structure parameters

• Formula: C22 H26 Cl N4 O4 P Pd S
• Calculated formula: C22 H26 Cl N4 O4 P Pd S
• SMILES: [Pd]1(c2c(C(=[N]1CC(=O)OCC)c1ccccc1)cccc2)([P]12CN3CN(S(=O)(=O)N(C2)C3)C1)Cl
• Title of publication: 2-Thia-1,3,5-triaza-7-phosphaadamantane-2,2-dioxide Revisited: Computational and Experimental Studies of a Neglected Phosphine
• Authors of publication: Sternberg, Michelle; Suresh, Cherumuttathu H.; Mohr, Fabian
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3922
• a: 14.2326 ± 0.0006 Å
• b: 16.3432 ± 0.0008 Å
• c: 10.3295 ± 0.0004 Å
• α: 90°
• β: 100.316 ± 0.004°
• γ: 90°
• Cell volume: 2363.87 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0745
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 0.852
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No