Information card for entry 4301565

Structure parameters

• Common name: Cyclotriphosphazne
• Formula: C30 H42 N3 O3 P3
• Calculated formula: C30 H42 N3 O3 P3
• SMILES: P1(Oc2c(cccc2C)C)N(P(Oc2c(cccc2C)C)N(P(Oc2c(cccc2C)C)N1CC)CC)CC
• Title of publication: Conformational and Isomeric Preferences of Six-Membered Inorganic Heterocycles [EtNP(E)(OR)]3 (E = Lone Pair, O, S, or Se): A Synthetic, Spectroscopic, Structural, and Computational Study
• Authors of publication: Ramaswamy Murugavel; Ganesan Prabusankar; Ashish Sharma; Raghavan B. Sunoj; Ray J. Butcher
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 2048 - 2059
• a: 8.591 ± 0.0015 Å
• b: 19.2723 ± 0.0019 Å
• c: 20.15 ± 0.002 Å
• α: 90°
• β: 101.52 ± 0.01°
• γ: 90°
• Cell volume: 3269 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No