Information card for entry 7152525

Structure parameters

• Formula: C64 H90 Cl6 O8 Se4
• Calculated formula: C64 H90 Cl6 O8 Se4
• 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: 10.8677 ± 0.0013 Å
• b: 12.6155 ± 0.001 Å
• c: 26.392 ± 0.005 Å
• α: 90°
• β: 95.784 ± 0.008°
• γ: 90°
• Cell volume: 3600 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No