Information card for entry 4070141

Structure parameters

• Formula: C21 H6 F12 Hg3 O3
• Calculated formula: C21 H6 F12 Hg3 O3
• SMILES: [Hg]1c2c([Hg]c3c([Hg]c4c1c(F)c(F)c(F)c4F)c(F)c(F)c(F)c3F)c(F)c(F)c(F)c2F
• Title of publication: Complexation of [12]Crown-4, [18]Crown-6, and 1,3,5-Trioxane with Cyclic Trimeric Perfluoro-o-phenylenemercury. Synthesis and Structures of the First Complexes of Crown Ethers with an Anticrown
• Authors of publication: Tikhonova, Irina A.; Gribanyov, Dmitry A.; Tugashov, Kirill I.; Dolgushin, Fedor M.; Smol’yakov, Alexandr F.; Peregudov, Alexandr S.; Klemenkova, Zinaida S.; Shur, Vladimir B.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 6567
• a: 10.6447 ± 0.0005 Å
• b: 10.6655 ± 0.0005 Å
• c: 20.8733 ± 0.0009 Å
• α: 82.389 ± 0.001°
• β: 76.329 ± 0.001°
• γ: 89.55 ± 0.001°
• Cell volume: 2281.67 ± 0.18 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: 0.0706
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No