Information card for entry 7241009

Structure parameters

• Formula: C18 H16 Br2 N2 O3
• Calculated formula: C18 H16 Br2 N2 O3
• SMILES: Brc1cc2C(=O)Nc3c(C(=O)Nc2cc1)cc(Br)cc3.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: 10.77295 ± 0.00012 Å
• b: 10.79851 ± 0.00009 Å
• c: 31.7818 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3697.23 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No