Information card for entry 7032097

Structure parameters

• Formula: C13 H10 I2 N2 O
• Calculated formula: C13 H10 I2 N2 O
• SMILES: c1(ccc(cc1)I)NC(=O)Nc1ccc(cc1)I
• 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: 29.242 ± 0.0009 Å
• b: 4.6414 ± 0.0001 Å
• c: 10.1031 ± 0.0003 Å
• α: 90°
• β: 94.122 ± 0.002°
• γ: 90°
• Cell volume: 1367.68 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No