Information card for entry 7242122

Structure parameters

• Formula: C22 H32 Br I2 N
• Calculated formula: C22 H32 Br I2 N
• Title of publication: Interplay between non-covalent interactions in 1D supramolecular polymers based on 1,4-bis(iodoethynyl)benzene.
• Authors of publication: González, Lucia; Graus, Sara; Gaspar, Blanca; Espasa, Sheila; Velázquez-Campoy, Adrián; Munarriz, Julen; Serrano, José Luis; Tejedor, Rosa M.; Uriel, Santiago
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 5
• Pages of publication: 3531 - 3542
• a: 9.9332 ± 0.0004 Å
• b: 8.8016 ± 0.0004 Å
• c: 14.5701 ± 0.0007 Å
• α: 90°
• β: 98.374 ± 0.004°
• γ: 90°
• Cell volume: 1260.25 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No