Information card for entry 4066701

Structure parameters

• Formula: C15 H24 Cl2 N3 O2 P Ru S
• Calculated formula: C15.001 H24.013 Cl2 N3 O2 P Ru S
• SMILES: [Ru]12345([P]67CN8S(=O)(=O)N(C6)CN(C8)C7)(Cl)(Cl)[cH]6[c]3(C)[cH]5[cH]4[c]1([cH]26)C(C)C
• 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: 28.692 ± 0.002 Å
• b: 6.6083 ± 0.0003 Å
• c: 23.5466 ± 0.0018 Å
• α: 90°
• β: 119.812 ± 0.01°
• γ: 90°
• Cell volume: 3873.7 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No