Information card for entry 7248064

Structure parameters

• Formula: C34 H28 Br4
• Calculated formula: C34 H28 Br4
• SMILES: Brc1ccc(cc1)C12CC3(c4ccc(Br)cc4)CC(c4ccc(Br)cc4)(C1)CC(c1ccc(Br)cc1)(C2)C3
• Title of publication: Channel confinement and separation properties in an adaptive supramolecular framework using an adamantane tecton
• Authors of publication: Lutz, Nicholas; Bicknell, Josephine; Loya, Jesus Daniel; Reinheimer, Eric W.; Campillo-Alvarado, Gonzalo
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1067 - 1070
• a: 10.8095 ± 0.0007 Å
• b: 15.4233 ± 0.0009 Å
• c: 19.8301 ± 0.001 Å
• α: 67.615 ± 0.005°
• β: 80.075 ± 0.005°
• γ: 74.356 ± 0.005°
• Cell volume: 2934.6 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No