Information card for entry 4301563

Structure parameters

• Common name: cyclotriphosphazane
• Formula: C42 H66 N3 O3 P3
• Calculated formula: C42 H66 N3 O3 P3
• SMILES: C(C)N1P(Oc2c(cccc2C(C)C)C(C)C)N(CC)P(Oc2c(cccc2C(C)C)C(C)C)N(CC)P1Oc1c(cccc1C(C)C)C(C)C
• 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: 21.975 ± 0.002 Å
• b: 21.975 ± 0.002 Å
• c: 21.975 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10611.7 ± 1.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 218
• Hermann-Mauguin space group symbol: P -4 3 n
• Hall space group symbol: P -4n 2 3
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1335
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No