Information card for entry 4341309

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](=C2)c2ccccc2N4C=C(C2=[N]([Pd](OC(=O)C)(OC(=O)C)[N]4=C(C6=CN7[Ni]89[N](=CC(=CN9c9c([N]8=C6)cccc9)C6=[N]1c1ccccc1C6(C)C)c1ccccc71)C(C)(C)c1ccccc41)c1c(C2(C)C)cccc1)C=[N]5c1ccccc31
• 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: 16.0622 ± 0.0004 Å
• b: 17.457 ± 0.0004 Å
• c: 19.4946 ± 0.0005 Å
• α: 109.445 ± 0.001°
• β: 97.235 ± 0.001°
• γ: 107.472 ± 0.001°
• Cell volume: 4759.1 ± 0.2 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: 0.0822
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No