Information card for entry 7216917

Structure parameters

• Formula: C23 H23 O P Se2
• Calculated formula: C23 H23 O P Se2
• SMILES: [Se]1Cc2c(P(=O)(c3ccccc3)c3ccccc3C[Se]CCC1)cccc2
• Title of publication: Synthesis of phosphorus- and selenium-containing macrocycles and their complexation with Pd(II)Cl2
• Authors of publication: Li, J. L.; Meng, J. B.; Wang, Y. M.; Wang, J. T.; Matsuura, T.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 9
• Pages of publication: 1140
• a: 13.524 ± 0.003 Å
• b: 22.784 ± 0.005 Å
• c: 14.838 ± 0.003 Å
• α: 90°
• β: 112.98 ± 0.03°
• γ: 90°
• Cell volume: 4209.2 ± 1.8 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: 0.1628
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1643
• Weighted residual factors for all reflections included in the refinement: 0.1876
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No