Information card for entry 4029565

Structure parameters

• Formula: C13 H18 F6 N5 O2 P
• Calculated formula: C13 H18 F6 N5 O2 P
• SMILES: N1(N=N(c2ccccc12)=O)C(N(C)C)=[N+]1CCOCC1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Morpholine-based immonium and halogenoamidinium salts as coupling reagents in Peptide synthesis1.
• Authors of publication: El-Faham, Ayman; Albericio, Fernando
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2731 - 2737
• a: 6.12 ± 0.0001 Å
• b: 23.991 ± 0.0005 Å
• c: 11.726 ± 0.0003 Å
• α: 90°
• β: 103.419 ± 0.001°
• γ: 90°
• Cell volume: 1674.67 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0644
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No