Information card for entry 7063300

Structure parameters

• Formula: C108.13 H109.13 Cl24 N35.13 O24 S5.87
• Calculated formula: C108.132 H109.132 Cl24 N35.132 O24 S5.868
• 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: 9.7467 ± 0.0002 Å
• b: 17.967 ± 0.0004 Å
• c: 21.3451 ± 0.0004 Å
• α: 78.32 ± 0.002°
• β: 88.543 ± 0.002°
• γ: 81.663 ± 0.002°
• Cell volume: 3621.82 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No