Information card for entry 4025582

Structure parameters

• Formula: C30 H39 N4 O3 P
• Calculated formula: C30 H39 N4 O3 P
• SMILES: N1(P2N(CCN(CC1)CCN2Cc1ccccc1OC)Cc1ccccc1OC)Cc1ccccc1OC
• Title of publication: An Electron-Rich Proazaphosphatrane for Isocyanate Trimerization to Isocyanurates
• Authors of publication: Steven M. Raders; John G. Verkade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5308 - 5311
• a: 18.1117 ± 0.0011 Å
• b: 18.1117 ± 0.0011 Å
• c: 18.1117 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5941.2 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No