Information card for entry 7152522

Structure parameters

• Formula: C60 H88 O6 Se4
• Calculated formula: C60 H88 O6 Se4
• SMILES: C(C)(C)(c1cc2C[Se]Cc3cc(cc(C[Se]Cc4cc(cc(C[Se]Cc5cc(cc(C[Se]Cc(c1)c2OC)c5OC)C(C)(C)C)c4OC)C(C)(C)C)c3OC)C(C)(C)C)C.C1CCCO1.C1CCCO1
• Title of publication: Homoselenacalix[4]arenes: synthetic exploration and metallosupramolecular chemistry.
• Authors of publication: Thomas, Joice; Dobrzańska, Liliana; Van Hecke, Kristof; Sonawane, Mahendra P.; Robeyns, Koen; Van Meervelt, Luc; Woźniak, Krzysztof; Smet, Mario; Maes, Wouter; Dehaen, Wim
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 32
• Pages of publication: 6526 - 6536
• a: 28.31 ± 0.004 Å
• b: 28.31 ± 0.004 Å
• c: 14.618 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11716 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No