Information card for entry 4112863

Structure parameters

• Formula: C52.15 H54.3 N12 O17
• Calculated formula: C52.17 H52.65 N12 O17
• Title of publication: Molecular Clips Form Isostructural Dimeric Aggregates from Benzene to Water
• Authors of publication: Anxin Wu; Pritam Mukhopadhyay; Arindam Chakraborty; James C. Fettinger; Lyle Isaacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 10035 - 10043
• a: 20.2117 ± 0.0007 Å
• b: 15.3609 ± 0.0005 Å
• c: 17.3442 ± 0.0006 Å
• α: 90°
• β: 111.502 ± 0.001°
• γ: 90°
• Cell volume: 5010.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0948
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No