Information card for entry 7704441

Structure parameters

• Formula: C20 H14 I2 N2 O2
• Calculated formula: C20 H14 I2 N2 O2
• SMILES: c1c(cccc1C(=O)Nc1c(cccc1)I)C(=O)Nc1c(cccc1)I
• Title of publication: Halogenated isophthalamides and dipicolineamides: the role of the halogen substituents in the anion binding properties.
• Authors of publication: Picci, Giacomo; Bazzicalupi, Carla; Coles, Simon J.; Gratteri, Paola; Isaia, Francesco; Lippolis, Vito; Montis, Riccardo; Murgia, Sergio; Nocentini, Alessio; Orton, James B.; Caltagirone, Claudia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 27
• Pages of publication: 9231 - 9238
• a: 19.3177 ± 0.0009 Å
• b: 4.7632 ± 0.0001 Å
• c: 22.0266 ± 0.0009 Å
• α: 90°
• β: 115.372 ± 0.005°
• γ: 90°
• Cell volume: 1831.27 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No