Information card for entry 4301567

Structure parameters

• Formula: C42 H66 N3 O3 P3 Se3
• Calculated formula: C42 H66 N3 O3 P3 Se3
• SMILES: P1(N(P(N(P(N1CC)(=[Se])Oc1c(C(C)C)cccc1C(C)C)CC)(=[Se])Oc1c(C(C)C)cccc1C(C)C)CC)(=[Se])Oc1c(C(C)C)cccc1C(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: 18.652 ± 0.003 Å
• b: 9.85 ± 0.0018 Å
• c: 25.85 ± 0.05 Å
• α: 90°
• β: 93.452 ± 0.016°
• γ: 90°
• Cell volume: 4741 ± 9 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: 0.0877
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No