Information card for entry 7121296

Structure parameters

• Formula: C24 H32 Br N O3
• Calculated formula: C24 H32 Br N O3
• SMILES: [Br-].O(c1ccc(C(=O)/C=C/c2c(O)cccc2)cc1)CCC[N+](CC)(CC)CC
• Title of publication: pH-Gated photoresponsive shuttling in a water-soluble pseudorotaxane.
• Authors of publication: Zubillaga, A.; Ferreira, P.; Parola, A. J.; Gago, S.; Basílio, N
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 22
• Pages of publication: 2743 - 2746
• a: 18.98 ± 0.003 Å
• b: 10.7749 ± 0.0016 Å
• c: 11.4258 ± 0.0018 Å
• α: 90°
• β: 93.315 ± 0.009°
• γ: 90°
• Cell volume: 2332.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1422
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No