Information card for entry 1550254

Structure parameters

• Formula: C74 H111 N5 O6 Se
• Calculated formula: C70 H100 N5 O5 Se
• SMILES: [SeH-].O=C(Nc1c(C#Cc2cc(cc(c2)C(C)(C)C)C#Cc2c(NC(=O)Nc3ccc(OC)cc3)ccc(c2)C(C)(C)C)cc(cc1)C(C)(C)C)Nc1ccc(OC)cc1.O(CC)CC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Expanding Reversible Chalcogenide Binding: Supramolecular Receptors for the Hydroselenide (HSe‒) Anion
• Authors of publication: Fargher, Hazel; Lau, Nathanael; Zakharov, Lev; Haley, Michael M.; Johnson, Darren; Pluth, Michael D.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.5547 ± 0.0004 Å
• b: 30.3155 ± 0.0013 Å
• c: 26.1228 ± 0.001 Å
• α: 90°
• β: 90.476 ± 0.002°
• γ: 90°
• Cell volume: 7566.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1124
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2381
• Weighted residual factors for all reflections included in the refinement: 0.2492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No