Information card for entry 4128535

Structure parameters

• Formula: C17 H44 N10 O11
• Calculated formula: C17 H44 N10 O11
• Title of publication: Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host-Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis.
• Authors of publication: Shi, Ming W.; Thomas, Sajesh P.; Hathwar, Venkatesha R.; Edwards, Alison J.; Piltz, Ross O.; Jayatilaka, Dylan; Koutsantonis, George A.; Overgaard, Jacob; Nishibori, Eiji; Iversen, Bo B.; Spackman, Mark A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 9
• Pages of publication: 3965 - 3976
• a: 17.825 ± 0.0003 Å
• b: 8.2502 ± 0.0001 Å
• c: 20.6233 ± 0.0004 Å
• α: 90°
• β: 108.527 ± 0.008°
• γ: 90°
• Cell volume: 2875.68 ± 0.16 ų
• Cell temperature: 30 K
• Ambient diffraction temperature: 30 K
• Number of distinct elements: 4
• 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: 0.0949
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for all reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections included in the refinement: 0.0371
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9312
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.85 Å
• Diffraction radiation type: neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No