Information card for entry 7104658

Structure parameters

• Formula: C36 H31 N9 Ni O2
• Calculated formula: C36 H31 N9 Ni O2
• SMILES: c12c3ccccc3c3=Nc4c5ccccc5c5N=c6c7ccccc7c7Nc8cccc(N1)c8[Ni]([n]23)(n45)[n]67.C(=O)N(C)C.C(=O)N(C)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: 18.375 ± 0.012 Å
• b: 8.708 ± 0.006 Å
• c: 26.492 ± 0.013 Å
• α: 90°
• β: 133.92 ± 0.03°
• γ: 90°
• Cell volume: 3053 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No