Information card for entry 7244525

Structure parameters

• Formula: C27 H24 Cd N8 O7
• Calculated formula: C27 H24 Cd N8 O7
• SMILES: [Cd]12345([n]6ccccc6C=[N]1N=C(c1ccccc1)C(=N[N]3=Cc1[n]2cccc1)c1ccccc1)(ON(=[O]4)=O)[O]=N(=O)O5.OC
• Title of publication: Quasi-aromatic Möbius chelates of Cadmium(II) nitrite and/or nitrate.
• Authors of publication: Mahmoudi, Ghodrat; Alizadeh, Vali; Castineiras, Alfonso; Akbari Afkhami, Farhad; Mitoraj, Mariusz Paweł; Szczepanik, Dariusz; Konyaeva, Irina A.; Robeyns, Koen; Safin, Damir
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 8.9313 ± 0.0018 Å
• b: 11.627 ± 0.002 Å
• c: 15.232 ± 0.003 Å
• α: 110.92 ± 0.03°
• β: 103.93 ± 0.03°
• γ: 80.74 ± 0.03°
• Cell volume: 1429.1 ± 0.6 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No