Information card for entry 4519318

Structure parameters

• Chemical name: 1-Cetyl-4-aza-1-azoniabicyclo[2.2.2]octane bromide monohydrate
• Formula: C22 H46 Br N2 O0.5
• Calculated formula: C22 H46 Br N2 O0.5
• SMILES: N12CC[N+](CC1)(CC2)CCCCCCCCCCCCCCCC.[Br-].O
• Title of publication: Self-Assembling Metallocomplexes of the Amphiphilic 1,4-Diazabicyclo[2.2.2]octane Derivative as a Platform for the Development of Nonplatinum Anticancer Drugs.
• Authors of publication: Zakharova, Lucia Ya; Voloshina, Alexandra D.; Ibatullina, Marina R.; Zhiltsova, Elena P.; Lukashenko, Svetlana S.; Kuznetsova, Darya A.; Kutyreva, Marianna P.; Sapunova, Anastasiia S.; Kufelkina, Anna A.; Kulik, Natalia V.; Kataeva, Olga; Ivshin, Kamil A.; Gubaidullin, Aidar T.; Salnikov, Vadim V.; Nizameev, Irek R.; Kadirov, Marsil K.; Sinyashin, Oleg G.
• Journal of publication: ACS omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 3073 - 3082
• a: 5.8282 ± 0.0016 Å
• b: 6.931 ± 0.0019 Å
• c: 56.791 ± 0.015 Å
• α: 90°
• β: 92.934 ± 0.003°
• γ: 90°
• Cell volume: 2291.1 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No