Information card for entry 4301562

Structure parameters

• Formula: C42 H66 N3 O3 P3 Se2
• Calculated formula: C42 H66 N3 O3 P3 Se2
• SMILES: [Se]=P1(N(P(=[Se])(N(P(N1CC)Oc1c(cccc1C(C)C)C(C)C)CC)Oc1c(cccc1C(C)C)C(C)C)CC)Oc1c(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: 10.699 ± 0.002 Å
• b: 13.772 ± 0.003 Å
• c: 16.16 ± 0.003 Å
• α: 82.5 ± 0.03°
• β: 87.05 ± 0.03°
• γ: 70.99 ± 0.03°
• Cell volume: 2231.9 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No