Information card for entry 7063299

Structure parameters

• Formula: C59.12 H67.12 Br8 N19.12 O16 S0.88
• Calculated formula: C59.117 H67.117 Br8 N19.117 O16 S0.883
• Title of publication: Unexpected 20-membered macrocycles obtained by the condensation of α,α-dihalo-β-oxoaldehydes with diaminofurazan
• Authors of publication: Guseinov, Firudin I.; Ovsyannikov, Viacheslav O.; Shuvalova, Elena V.; Kustov, Leonid M.; Kobrakov, Konstantin I.; Samigullina, Aida I.; Mahmudov, Kamran T.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 29
• Pages of publication: 12869 - 12872
• a: 13.8694 ± 0.0004 Å
• b: 29.3492 ± 0.0006 Å
• c: 19.4086 ± 0.0005 Å
• α: 90°
• β: 109.326 ± 0.003°
• γ: 90°
• Cell volume: 7455.2 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.1258
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.243
• Weighted residual factors for all reflections included in the refinement: 0.2458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No