Information card for entry 7052308

Structure parameters

• Formula: C26 H48 N6 O5 P2
• Calculated formula: C26 H48 N6 O5 P2
• SMILES: [P+]1(N(P(N1C(C)(C)C)NC(C)(C)C)C(C)(C)C)(NC(C)(C)C)CCC#N.[O-]C(=O)c1ccc(N(=O)=O)cc1.O
• Title of publication: Structure and reactivity of tautomeric forms of zwitterionic species from the reaction of phosphorus(iii) compounds with electron deficient alkenes and alkynes
• Authors of publication: Bhuvan Kumar, N. N.; Chakravarty, Manab; Kumara Swamy, K. C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 1614
• a: 9.5994 ± 0.0004 Å
• b: 15.8414 ± 0.0007 Å
• c: 21.0477 ± 0.0009 Å
• α: 90°
• β: 91.5 ± 0.001°
• γ: 90°
• Cell volume: 3199.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0683
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1397
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No