Information card for entry 4021432

Structure parameters

• Formula: C70 H121 Cl12 N13 O14 P4
• Calculated formula: C70 H121 Cl12 N13 O14 P4
• SMILES: P1(N(P(N1C(C)(C)C)(=[NH+]C(C)(C)C)N(NC(=O)OC(C)C)C(=O)OC(C)C)C(C)(C)C)NC(C)(C)C.Clc1c([O-])c(O)c(Cl)c(Cl)c1Cl.P1(N(P(N1C(C)(C)C)(=[NH+]C(C)(C)C)N(NC(=O)OC(C)C)C(=O)OC(C)C)C(C)(C)C)NC(C)(C)C.Clc1c([O-])c(O)c(Cl)c(Cl)c1Cl.Clc1c([O-])c(O)c(Cl)c(Cl)c1Cl.[NH3+]C(C)(C)C
• Title of publication: Further Characterization of Mitsunobu-Type Intermediates in the Reaction of Dialkyl Azodicarboxylates with P(III) Compounds
• Authors of publication: K. C. Kumara Swamy; K. Praveen Kumar; N. N. Bhuvan Kumar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1002 - 1008
• a: 13.334 ± 0.007 Å
• b: 16.27 ± 0.008 Å
• c: 26.055 ± 0.013 Å
• α: 99.242 ± 0.009°
• β: 99.572 ± 0.009°
• γ: 99.647 ± 0.009°
• Cell volume: 5391 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2299
• Residual factor for significantly intense reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.2381
• Weighted residual factors for all reflections included in the refinement: 0.2981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No