Information card for entry 1560863

Structure parameters

• Formula: C34 H36 N2 Ni O2
• Calculated formula: C34 H36 N2 Ni O2
• SMILES: c12O[Ni]3([N](=Cc1c1c(cc2)cccc1)C1CCCCC1)[N](=Cc1c(ccc2ccccc12)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: 6.0847 ± 0.0003 Å
• b: 10.5704 ± 0.0007 Å
• c: 20.8597 ± 0.0011 Å
• α: 90°
• β: 97.882 ± 0.004°
• γ: 90°
• Cell volume: 1328.97 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No