Information card for entry 7241008

Structure parameters

• Formula: C18 H16 F2 N2 O3
• Calculated formula: C18 H16 F2 N2 O3
• 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: 10.6612 ± 0.0003 Å
• b: 20.509 ± 0.0005 Å
• c: 14.3063 ± 0.0003 Å
• α: 90°
• β: 90.046 ± 0.002°
• γ: 90°
• Cell volume: 3128.08 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1452
• Weighted residual factors for all reflections included in the refinement: 0.1642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No