Information card for entry 4341308

Structure parameters

• Formula: C84 H76 N12 Ni2 O8 Pd2
• Calculated formula: C84 H76 N12 Ni2 O8 Pd2
• SMILES: [Pd]1(OC(=O)C)(OC(=O)C)[N]2c3ccccc3C(C)(C)C=2C2=CN3[Ni]45[N](c6c3cccc6)=CC(C3=[N]([Pd](OC(=O)C)(OC(=O)C)[N]6=C(C7=CN8[Ni]9%10N(C=C(C%11=[N]1c1ccccc1C%11(C)C)C=[N]%10c1c8cccc1)c1ccccc1[N]9=C7)C(C)(C)c1ccccc61)c1c(C3(C)C)cccc1)=CN4c1ccccc1[N]5=C2
• Title of publication: Heterometallic Pd(II)-Ni(II) Complexes with meso-Substituted Dibenzotetraaza[14]annulene: Double C-H Bond Activation and Formation of a Rectangular Tetradibenzotetraaza[14]annulene.
• Authors of publication: Khaledi, Hamid; Olmstead, Marilyn M.; Fukuda, Takamitsu; Mohd Ali, Hapipah
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11348 - 11350
• a: 14.225 ± 0.003 Å
• b: 17.837 ± 0.004 Å
• c: 18.94 ± 0.004 Å
• α: 77.399 ± 0.018°
• β: 75.13 ± 0.015°
• γ: 83.9 ± 0.016°
• Cell volume: 4526.4 ± 1.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1684
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1723
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No