Information card for entry 7715419

Structure parameters

• Chemical name: Ni2(L2)2
• Formula: C72 H75 N5 Ni2 O4
• Calculated formula: C72 H75 N5 Ni2 O4
• SMILES: c12c(cccc1C(C)(C)C)C=[N]1c3ccc(cc3)Cc3ccc(cc3)[N]3=Cc4cccc(C(C)(C)C)c4O[Ni]43[N](=Cc3c(c(ccc3)C(C)(C)C)O4)c3ccc(Cc4ccc(cc4)[N]4=Cc5c(c(ccc5)C(C)(C)C)O[Ni]14O2)cc3.C(#N)C
• Title of publication: Nickel, copper, and zinc dinuclear helicates: how do bulky groups influence their architecture?
• Authors of publication: Fernández-Fariña, Sandra; Maneiro, Marcelino; Zaragoza, Guillermo; Seco, José M; Pedrido, Rosa; González-Noya, Ana M
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 5676 - 5685
• a: 11.723 ± 0.0006 Å
• b: 13.6632 ± 0.0007 Å
• c: 19.6313 ± 0.0007 Å
• α: 97.023 ± 0.002°
• β: 100.791 ± 0.002°
• γ: 101.103 ± 0.002°
• Cell volume: 2989.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0705
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No