Information card for entry 7237635

Structure parameters

• Formula: C46 H54 Cl4 N4 O6
• Calculated formula: C46 H54 Cl4 N4 O6
• Title of publication: Host‒guest interactions of catechol and 4-ethylcatechol with surface-immobilized blue-box molecules
• Authors of publication: Owais, Ahmed; Djerdjev, Alex M.; Hook, James M.; Yuen, Alex; Rowlands, William; White, Nicholas G.; Neto, Chiara
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 20
• Pages of publication: 12713
• a: 9.675 ± 0.0003 Å
• b: 10.7761 ± 0.0004 Å
• c: 12.886 ± 0.0004 Å
• α: 101.486 ± 0.003°
• β: 100.639 ± 0.003°
• γ: 112.862 ± 0.003°
• Cell volume: 1160.97 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0721
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections: 0.2116
• Weighted residual factors for significantly intense reflections: 0.2062
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9781
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No