Information card for entry 7704444

Structure parameters

• Formula: C19 H13 I2 N3 O2
• Calculated formula: C19 H13 I2 N3 O2
• SMILES: c1(cccc(C(=O)Nc2ccccc2I)n1)C(=O)Nc1ccccc1I
• 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: 4.2221 ± 0.0002 Å
• b: 16.2083 ± 0.001 Å
• c: 26.3584 ± 0.0017 Å
• α: 90°
• β: 93.31 ± 0.001°
• γ: 90°
• Cell volume: 1800.78 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0204
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.0458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• 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