Information card for entry 1560864

Structure parameters

• Formula: C34 H36 Cu N2 O2
• Calculated formula: C34 H36 Cu N2 O2
• SMILES: c12O[Cu]3([N](=Cc1c1ccccc1cc2)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: 11.0325 ± 0.001 Å
• b: 5.6889 ± 0.0003 Å
• c: 21.554 ± 0.002 Å
• α: 90°
• β: 99.41 ± 0.007°
• γ: 90°
• Cell volume: 1334.59 ± 0.19 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: 0.0455
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No