Information card for entry 7061120

Structure parameters

• Formula: C26 H29 Cs N6 O2
• Calculated formula: C26 H29 Cs N6 O2
• Title of publication: Acylpyrazolones possessing a heterocyclic moiety in the acyl fragment: intramolecular vs. intermolecular zwitterionic structures
• Authors of publication: Todorova, Stanislava E.; Rusew, Rusi I.; Petkova, Zhanina S.; Shivachev, Boris L.; Nikolova, Rositsa P.; Kurteva, Vanya B.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 1080 - 1086
• a: 9.5466 ± 0.0008 Å
• b: 11.0591 ± 0.0011 Å
• c: 14.5749 ± 0.0014 Å
• α: 72.225 ± 0.003°
• β: 80.49 ± 0.002°
• γ: 70.549 ± 0.002°
• Cell volume: 1378.2 ± 0.2 ų
• Cell temperature: 290 K
• Ambient diffraction temperature: 290 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No