Information card for entry 7241007

Structure parameters

• Formula: C22 H24 I2 N2 O4
• Calculated formula: C22 H24 I2 N2 O4
• SMILES: Ic1cc2C(=O)Nc3ccc(I)cc3C(=O)Nc2cc1.O1CCCC1.O1CCCC1
• Title of publication: Influence of halogen size on the supramolecular and energy landscape of the THF solvates of the halogen derivatives of dianthranilide
• Authors of publication: Bieszczad, Bartosz; Pawlędzio, Sylwia; Polak, Katarzyna; Antonowicz, Jerzy; Mieczkowski, Adam; Trzybiński, Damian
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 20.3062 ± 0.0006 Å
• b: 10.4583 ± 0.0003 Å
• c: 11.1201 ± 0.0004 Å
• α: 90°
• β: 102.196 ± 0.003°
• γ: 90°
• Cell volume: 2308.26 ± 0.13 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: 0.0557
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No