Information card for entry 1560861

Structure parameters

• Formula: C26 H32 N2 Ni O2
• Calculated formula: C26 H32 N2 Ni O2
• SMILES: c12O[Ni]3([N](=Cc1cccc2)C1CCCCC1)[N](=Cc1c(cccc1)O3)C1CCCCC1
• Title of publication: Supramolecular structures of NiII and CuII with the sterically demanding Schiff base dyes driven by cooperative action of preagostic and other non-covalent interactions
• Authors of publication: Shiryaev, Alexey A.; Burkhanova, Tatyana M.; Mitoraj, Mariusz P.; Kukulka, Mercedes; Sagan, Filip; Mahmoudi, Ghodrat; Babashkina, Maria G.; Bolte, Michael; Safin, Damir A.
• Journal of publication: IUCrJ
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 3
• a: 6.4256 ± 0.0006 Å
• b: 7.7129 ± 0.0008 Å
• c: 11.9856 ± 0.0011 Å
• α: 98.709 ± 0.008°
• β: 101.8 ± 0.008°
• γ: 104.3 ± 0.008°
• Cell volume: 550.52 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No