Information card for entry 2023046

Structure parameters

• Chemical name: Trichlorido(1,4,11-triaza-8-azoniatetracyclo[6.6.2.0^4,16^.0^11,15^]hexadecane 1-oxide-κ<i>O</i>)zinc(II) monohydrate
• Formula: C12 H25 Cl3 N4 O2 Zn
• Calculated formula: C12 H25 Cl3 N4 O2 Zn
• Title of publication: The unanti-cipated oxidation of a tertiary amine in a tetra-cyclic glyoxal-cyclam condensate yielding zinc(II) coordinated to a sterically hindered amine oxide.
• Authors of publication: Hubin, Daniel J.; Cunningham, Blue M.; Hubin, Timothy J.; Ebel, Jonathan P.; Krause, Jeanette A.; Oliver, Allen G.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 4
• Pages of publication: 343 - 346
• a: 8.7253 ± 0.0008 Å
• b: 14.3482 ± 0.0014 Å
• c: 14.0718 ± 0.0013 Å
• α: 90°
• β: 104.76 ± 0.002°
• γ: 90°
• Cell volume: 1703.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0335
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No