Information card for entry 4306413

Structure parameters

• Common name: AQHNHC(O)phenyl-(7)
• Formula: C29 H29 N O7
• Calculated formula: C29 H29 N O7
• SMILES: c12cccc3C(=O)c4cccc(c4C(c13)NC(=O)c1ccccc1)OCCOCCOCCOCCO2
• Title of publication: Large Amplitude, Proton- and Cation-Activated Latch-Type Mechanical Switches: O-Protonated Amides Stabilized by Intramolecular, Low-Barrier Hydrogen Bonds within Macrocycles
• Authors of publication: Mariappan Kadarkaraisamy; Gerald Caple; Andrea R. Gorden; Marie A. Squire; Andrew G. Sykes
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 11644 - 11655
• a: 13.0944 ± 0.0007 Å
• b: 13.4476 ± 0.0007 Å
• c: 14.3 ± 0.0008 Å
• α: 90°
• β: 100.939 ± 0.001°
• γ: 90°
• Cell volume: 2472.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0584
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No