Information card for entry 4066700

Structure parameters

• Formula: C17.25 H22 Cl2 N4 O2 P Pd S
• Calculated formula: C17.25 H22 Cl2 N4 O2 P Pd S
• 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: 10.1513 ± 0.0003 Å
• b: 18.4785 ± 0.0004 Å
• c: 12.206 ± 0.0004 Å
• α: 90°
• β: 111.01 ± 0.003°
• γ: 90°
• Cell volume: 2137.39 ± 0.11 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No