Information card for entry 4328829

Structure parameters

• Formula: C60 H74.7 F6 N20 O12.35 Si
• Calculated formula: C60 H66 F6 N20 O12.354 Si
• Title of publication: Spectroscopic, Structural, and Theoretical Studies of Halide Complexes with a Urea-Based Tripodal Receptor
• Authors of publication: Avijit Pramanik; Douglas R. Powell; Bryan M. Wong; Md. Alamgir Hossain
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 4274 - 4284
• a: 15.4907 ± 0.0014 Å
• b: 11.5343 ± 0.0011 Å
• c: 19.4685 ± 0.0017 Å
• α: 90°
• β: 96.061 ± 0.002°
• γ: 90°
• Cell volume: 3459.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No