Information card for entry 4114440

Structure parameters

• Formula: C46 H50 Cl12 D4 N6 O4
• Calculated formula: C46 H54 Cl12 N6 O4
• Title of publication: Self-Assembled Nanotubes that Reversibly Bind Acetic Acid Guests
• Authors of publication: Linda S. Shimizu; Andrew D. Hughes; Mark D. Smith; Matthew J. Davis; B. Paul Zhang; Hans-Conrad zur Loye; Ken D. Shimizu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14972 - 14973
• a: 10.0624 ± 0.001 Å
• b: 12.3645 ± 0.0013 Å
• c: 12.4164 ± 0.0013 Å
• α: 85.8 ± 0.002°
• β: 67.881 ± 0.002°
• γ: 78.339 ± 0.002°
• Cell volume: 1401.6 ± 0.3 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No