Information card for entry 4128408

Structure parameters

• Chemical name: (2^1E,2^8E)-1^5,3^5-dibromo-2^2,2^7-dihydro-4,7,10-trioxa-2(2,7)-benzo[1,2-d:3,4-d']bis([1,2,3]triazole)a-1,3(1,2)-dibenzenacyclodecaphane
• Formula: C22 H16 Br2 N6 O3
• Calculated formula: C22 H16 Br2 N6 O3
• SMILES: Brc1cc2n3nc4c(n3)c3nn(nc3cc4)c3cc(Br)ccc3OCCOCCOc2cc1
• Title of publication: Weak Links To Differentiate Weak Bonds: Size-Selective Response of π-Conjugated Macrocycle Gels to Ammonium Ions.
• Authors of publication: Kang, Suk-Il; Lee, Milim; Lee, Dongwhan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 14
• Pages of publication: 5980 - 5986
• a: 4.22755 ± 0.00016 Å
• b: 26.151 ± 0.0008 Å
• c: 18.5287 ± 0.0007 Å
• α: 90°
• β: 95.85 ± 0.003°
• γ: 90°
• Cell volume: 2037.77 ± 0.13 ų
• Cell temperature: 100.1 ± 0.8 K
• Ambient diffraction temperature: 100.1 ± 0.8 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No