Information card for entry 2224732

Structure parameters

• Chemical name: 2,4,8,10,13-Pentamethyl-6-phenyl-13,14-dihydro-12<i>H</i>-6λ^5^- dibenzo[<i>d</i>,<i>i</i>][1,3,7,2]dioxazaphosphecin-6-thione
• Formula: C25 H28 N O2 P S
• Calculated formula: C25 H28 N O2 P S
• SMILES: P1(=S)(Oc2c(cc(cc2CN(Cc2c(O1)c(cc(c2)C)C)C)C)C)c1ccccc1
• Title of publication: 2,4,8,10,13-Pentamethyl-6-phenyl-13,14-dihydro-12<i>H</i>-6λ^5^-dibenzo[<i>d</i>,<i>i</i>][1,3,7,2]dioxazaphosphecin-6-thione
• Authors of publication: Krishnaiah, M.; Babu, V.H.H. Surendra; Sankar, A. Uma Ravi; Raju, C. Naga; Kant, Rajni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o120
• a: 8.7117 ± 0.0009 Å
• b: 16.3225 ± 0.0016 Å
• c: 16.9021 ± 0.0016 Å
• α: 90°
• β: 99.525 ± 0.01°
• γ: 90°
• Cell volume: 2370.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1027
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes