Information card for entry 4306415

Structure parameters

• Common name: [AQHNH(CHO)CH=CH2(H2O)]ClO4-(7)
• Formula: C25 H30 Cl N O12
• Calculated formula: C25 H30 Cl N O12
• SMILES: c12cccc3C(=O)c4cccc(c4C(c13)[NH+]=C(C=C)O)OCCOCCOCCOCCO2.[O-]Cl(=O)(=O)=O.O
• 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: 11.4132 ± 0.0006 Å
• b: 17.8022 ± 0.0009 Å
• c: 13.2483 ± 0.0007 Å
• α: 90°
• β: 107.562 ± 0.001°
• γ: 90°
• Cell volume: 2566.3 ± 0.2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.0304
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No