Information card for entry 7104657

Structure parameters

• Formula: C30 H24 N6 Ni O3
• Calculated formula: C30 H24 N6 Ni O3
• SMILES: c12c3ccccc3c3[n]1[Ni]14[n]5c(c6ccccc6c5=Nc5cccc(c5O4)N=2)Nc2cccc(c12)N3.CO.CO
• 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: 15.612 ± 0.002 Å
• b: 7.5293 ± 0.001 Å
• c: 21.551 ± 0.003 Å
• α: 90°
• β: 104.292 ± 0.002°
• γ: 90°
• Cell volume: 2454.9 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No