Information card for entry 7104656

Structure parameters

• Formula: C34 H30 N8 Ni O2
• Calculated formula: C34 H30 N8 Ni O2
• SMILES: c12c3ccccc3c3[n]1[Ni]14c5c(cccc5N=2)Nc2c5c(c(=Nc6cccc(c16)N3)[n]42)cccc5.CN(C=O)C.CN(C=O)C
• Title of publication: C-H bond activation and ring oxidation in nickel carbahemiporphyrazines.
• Authors of publication: Sripothongnak, Saovalak; Barone, Natalie; Ziegler, Christopher J
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 30
• Pages of publication: 4584 - 4586
• a: 7.107 ± 0.003 Å
• b: 12.748 ± 0.005 Å
• c: 15.722 ± 0.006 Å
• α: 80.165 ± 0.006°
• β: 89.47 ± 0.006°
• γ: 89.416 ± 0.006°
• Cell volume: 1403.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No