Information card for entry 4332551

Structure parameters

• Formula: C52 H98 Cl3 Co N36 O33
• Calculated formula: C52 H64 Cl3 Co N36 O33
• Title of publication: Jørgensen Complex within a Molecular Container: Selective Encapsulation oftrans-[Co(en)2Cl2]+into Cucurbit[8]uril and Influence of Inclusion on Guest's Properties
• Authors of publication: Mitkina, Tatiana V.; Sokolov, Maxim N.; Naumov, Dmitry Y.; Kuratieva, Natalia V.; Gerasko, Olga A.; Fedin, Vladimir P.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 6950 - 6955
• a: 22.8936 ± 0.0007 Å
• b: 16.4505 ± 0.0005 Å
• c: 24.9447 ± 0.0008 Å
• α: 90°
• β: 105.693 ± 0.001°
• γ: 90°
• Cell volume: 9044.3 ± 0.5 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1277
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No