Information card for entry 7051529

Structure parameters

• Formula: C98 H104 Br1.52 Cl2.48 N52 O35.1
• Calculated formula: C98 H104 Br1.522 Cl2.478 N52 O35.584
• Title of publication: Photoinduced and dark complexation of unsaturated viologen analogues containing two ammonium tails with cucurbit[8]uril
• Authors of publication: Lyudmila G. Kuz'mina; Artem I. Vedernikov; Natalia A. Lobova; Judith A. K. Howard; Yuri A. Strelenko; Vladimir P. Fedin; Michael V. Alfimov; Sergey P. Gromov
• Journal of publication: New Journal of Chemistry
• Year of publication: 2006
• Journal volume: 30
• Journal issue: 3
• Pages of publication: 458
• a: 15.521 ± 0.0007 Å
• b: 25.5665 ± 0.0011 Å
• c: 32.4483 ± 0.0014 Å
• α: 90°
• β: 101.039 ± 0.002°
• γ: 90°
• Cell volume: 12637.8 ± 1 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 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: 0.3045
• Residual factor for significantly intense reflections: 0.1253
• Weighted residual factors for significantly intense reflections: 0.3255
• Weighted residual factors for all reflections included in the refinement: 0.3702
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No