Information card for entry 4304315

Structure parameters

• Formula: C13 H18 N3 O2 P
• Calculated formula: C13 H18 N3 O2 P
• SMILES: P12(=O)[C@H](N3CN(C1)CN(C2)C3)[C@H](O)c1ccccc1.P12(=O)[C@@H](N3CN(C1)CN(C2)C3)[C@@H](O)c1ccccc1
• Title of publication: Diastereomerically Enriched Analogues of the Water-Soluble Phosphine PTA. Synthesis of Phenyl(1,3,5-triaza-7-phosphatricyclo[3.3.1.13,7]dec-6-yl)methanol (PZA) and the Sulfide PZA(S) and X-ray Crystal Structures of the Oxide PZA(O) and [Cp*IrCl2(PZA)]
• Authors of publication: Mikael Erlandsson; Luca Gonsalvi; Andrea Ienco; Maurizio Peruzzini
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 8 - 10
• a: 10.485 ± 0.003 Å
• b: 11.337 ± 0.004 Å
• c: 11.004 ± 0.005 Å
• α: 90°
• β: 97.97 ± 0.03°
• γ: 90°
• Cell volume: 1295.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.193
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No