Information card for entry 2230197

Structure parameters

• Chemical name: 2-{2-[1,3-di-<i>tert</i>-butyl-4-(tert-butylamino)-2-(tert-butylimino)- 1,3,2λ^5^,4-diazadiphosphetidin-2-yl]-1-(4-methoxyphenyl)prop-2-en-1-yl}- 5,5-dimethyl-1,3,2λ^5^-dioxaphosphinan-2-one
• Formula: C31 H57 N4 O4 P3
• Calculated formula: C31 H57 N4 O4 P3
• SMILES: P1(N(P(NC(C)(C)C)N1C(C)(C)C)C(C)(C)C)(C(=C)C(P1(=O)OCC(CO1)(C)C)c1ccc(OC)cc1)=NC(C)(C)C
• Title of publication: The Phospha–Michael addition product {(<i>t</i>-BuNH)P(μ-N-<i>t</i>-Bu)~2~P(=N-<i>t</i>-Bu)—C(=CH~2~)CH(<i>p</i>-CH~3~O—C~6~H~4~)-P(O)[(OCH~2~C(CH~3~)~2~CH~2~O)]}
• Authors of publication: Gangadhararao, G.; Venu, Srinivas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1212 - o1213
• a: 13.8603 ± 0.0009 Å
• b: 15.7746 ± 0.001 Å
• c: 16.2606 ± 0.0011 Å
• α: 88.004 ± 0.001°
• β: 84.949 ± 0.001°
• γ: 87.6 ± 0.001°
• Cell volume: 3536.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes