Information card for entry 1503998

Structure parameters

• Formula: C54 H74 Cl6 O4 Se4
• Calculated formula: C54 H74 Cl6 O4 Se4
• SMILES: [Se]1Cc2cc(cc(C[Se]Cc3cc(cc(C[Se]Cc4cc(cc(C[Se]Cc5cc(C(C)(C)C)cc(C1)c5OC)c4OC)C(C)(C)C)c3OC)C(C)(C)C)c2OC)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Homoselenacalix[n]arenes.
• Authors of publication: Thomas, Joice; Maes, Wouter; Robeyns, Koen; Ovaere, Margriet; Van Meervelt, Luc; Smet, Mario; Dehaen, Wim
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 14
• Pages of publication: 3040 - 3043
• a: 28.2866 ± 0.0003 Å
• b: 28.2866 ± 0.0003 Å
• c: 14.7993 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11841.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No