Information card for entry 7248061

Structure parameters

• Formula: C42 H38 Br4
• Calculated formula: C42 H38 Br4
• SMILES: Brc1ccc(cc1)C12CC3(c4ccc(Br)cc4)CC(c4ccc(Br)cc4)(C2)CC(C1)(c1ccc(Br)cc1)C3.c1(ccc(cc1)C)C
• 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: 7.1953 ± 0.0003 Å
• b: 25.4666 ± 0.0009 Å
• c: 10.1699 ± 0.0004 Å
• α: 90°
• β: 107.729 ± 0.004°
• γ: 90°
• Cell volume: 1775.03 ± 0.13 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No