Information card for entry 7052230

Structure parameters

• Formula: C38 H50 N3 O6 P S
• Calculated formula: C38 H50 N3 O6 P S
• SMILES: [S]12[P]3(Oc4c(C(C)(C)C)cc(cc24)C)(Oc2c1cc(cc2C(C)(C)C)C)(OC(=NN3C(=O)OC(C)C)OC(C)C)c1ccccc1.N#CC
• Title of publication: Structurally diverse penta- and hexacoordinate phosphorus compounds from the reaction of diethyl or diisopropyl azodicarboxylates with phosphorus(iii) compounds
• Authors of publication: Kumar, K. V. P. Pavan; Kumar, N. Satish; Kumara Swamy, K. C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 5
• Pages of publication: 717
• a: 9.274 ± 0.002 Å
• b: 17.798 ± 0.003 Å
• c: 24.057 ± 0.007 Å
• α: 90°
• β: 96.367 ± 0.015°
• γ: 90°
• Cell volume: 3946.3 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1382
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No