Information card for entry 4306419

Structure parameters

• Common name: [AQHNH(CH2CH2CH2CH2CN)COH]ClO4-(11)
• Formula: C28 H33 Cl N2 O11
• Calculated formula: C28 H33 Cl N2 O11
• SMILES: C(#N)CCCCC(O)=[NH+]C1c2c3C(=O)c4c1c(OCCOCCOCCOCCOc2ccc3)ccc4.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: 9.8343 ± 0.0006 Å
• b: 12.3192 ± 0.0008 Å
• c: 13.0975 ± 0.0008 Å
• α: 67.761 ± 0.001°
• β: 86.397 ± 0.001°
• γ: 66.548 ± 0.001°
• Cell volume: 1340.19 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0341
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No