Information card for entry 4110305

Structure parameters

• Formula: C97 H60 Cl5 F18 N5 O15 S2
• Calculated formula: C96.7 H55.8 Cl5 F17.4 N5 O14.9 S2
• Title of publication: Sterically Controlled Recognition of Macromolecular Sequence Information by Molecular Tweezers
• Authors of publication: Howard M. Colquhoun; Zhixue Zhu; Christine J. Cardin; Yu Gan; Michael G. B. Drew
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 16163 - 16174
• a: 10.9503 ± 0.0004 Å
• b: 17.684 ± 0.001 Å
• c: 23.9264 ± 0.0012 Å
• α: 104.52 ± 0.002°
• β: 96.031 ± 0.003°
• γ: 91.682 ± 0.003°
• Cell volume: 4453 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.171
• Residual factor for significantly intense reflections: 0.1393
• Weighted residual factors for significantly intense reflections: 0.3912
• Weighted residual factors for all reflections included in the refinement: 0.4179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.695
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No