Information card for entry 7203924

Structure parameters

• Chemical name: N,N'-Ethylenebis[1,5-di-(1-naphthyl)-2,5-pentanedioneiminato]-nickel(II)
• Formula: C52 H42 N2 Ni O2
• Calculated formula: C52 H42 N2 Ni O2
• SMILES: [Ni]123OC(=CC(=[N]2CC[N]3=C(C=C(O1)Cc1cccc2ccccc12)Cc1cccc2ccccc12)Cc1cccc2ccccc12)Cc1cccc2ccccc12
• Title of publication: Conformational flexibility and role of aromatic‒aromatic interactions in the crystal packing of the coordination compounds of some novel quadridentate Schiff bases
• Authors of publication: Pulkkinen, Juha T.; Laatikainen, Reino; Ahlgrén, Markku J.; Peräkylä, Mikael; Vepsäläinen, Jouko J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 777
• a: 40.3445 ± 0.0008 Å
• b: 40.3445 ± 0.0008 Å
• c: 13.9251 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 19629 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.156
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No