Information card for entry 7152521

Structure parameters

• Formula: C65 H86 Cl6 O9 Se6
• Calculated formula: C65 H86 Cl6 O9 Se6
• 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: 14.9433 ± 0.0004 Å
• b: 16.7585 ± 0.0004 Å
• c: 17.4804 ± 0.0004 Å
• α: 109.705 ± 0.001°
• β: 98.331 ± 0.001°
• γ: 112.991 ± 0.001°
• Cell volume: 3595.46 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No