Information card for entry 7032101

Structure parameters

• Formula: C31 H49 Br2 N3 O3
• Calculated formula: C31 H49 Br2 N3 O3
• Title of publication: Hydrogen and halogen bonding in a concerted act of anion recognition: F(-) induced atmospheric CO2 uptake by an iodophenyl functionalized simple urea receptor.
• Authors of publication: Chutia, R.; Das, G.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15628 - 15637
• a: 9.5024 ± 0.0005 Å
• b: 18.9054 ± 0.001 Å
• c: 19.3877 ± 0.0013 Å
• α: 90°
• β: 99.771 ± 0.005°
• γ: 90°
• Cell volume: 3432.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1794
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No