Information card for entry 4341310

Structure parameters

• Formula: C96 H100 N12 Ni2 O12 Pd2
• Calculated formula: C96 H100 N12 Ni2 O12 Pd2
• SMILES: c12ccccc1C(C)(C)C1=[N]2[Pd](OC(=O)C)(OC(=O)C)[N]2=C(C3=CN4c5ccccc5N5C=C(C6C(c7c(cccc7)[N]=6[Pd]([N]6=C(C7=CN8c9ccccc9N9C=C1C=[N]1c%10ccccc%10[N](=C7)[Ni]891)C(C)(C)c1c6cccc1)(OC(=O)C)OC(=O)C)(C)C)C=[N]1c6ccccc6[N](=C3)[Ni]451)C(C)(C)c1ccccc21.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
• 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: 28.826 ± 0.004 Å
• b: 11.2048 ± 0.0015 Å
• c: 27.917 ± 0.004 Å
• α: 90°
• β: 112.213 ± 0.002°
• γ: 90°
• Cell volume: 8348 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No