Information card for entry 7154139

Structure parameters

• Common name: Compound 5
• Chemical name: tetra-n-butylammonium 2-((3-benzamido-2-((2-(methoxycarbonyl)phenyl)ethynyl)phenyl)carbamoyl)-4-methoxyphenolate
• Formula: C47 H59 N3 O6
• Calculated formula: C47 H59 N3 O6
• Title of publication: Remote conformational control of a molecular switch via methylation and deprotonation.
• Authors of publication: Knipe, Peter C.; Jones, Ian M.; Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9384
• a: 8.3232 ± 0.0001 Å
• b: 15.9988 ± 0.0003 Å
• c: 16.915 ± 0.0003 Å
• α: 106.384 ± 0.0008°
• β: 101.55 ± 0.0008°
• γ: 101.955 ± 0.0008°
• Cell volume: 2032.23 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No