Information card for entry 7226391

Structure parameters

• Formula: C9 H24 N3 O6 P S
• Calculated formula: C9 H24 N3 O6 P S
• SMILES: C(CC[N+]12CN3CP(C1)CN(C2)C3)S(=O)(=O)[O-].O.O.O
• Title of publication: Novel Water-Soluble Phosphatriazenes: Versatile Ligands for Suzuki-Miyaura, Sonogashira and Heck Reactions of Nucleosides
• Authors of publication: Kapdi, Anant; Bhilare, Shatrughn; Gayakhe, Vijay; Ardhapure, Ajay; Sanghvi, Yogesh S.; Schulzke, Carola; Borozdina, Yulia B.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 10.321 ± 0.002 Å
• b: 6.3748 ± 0.0013 Å
• c: 22.799 ± 0.005 Å
• α: 90°
• β: 98.65 ± 0.03°
• γ: 90°
• Cell volume: 1483 ± 0.5 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No