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Information card for entry 7104655
Preview
Coordinates | 7104655.cif |
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Original paper (by DOI) | HTML |
Formula | C46 H34 N12 Ni |
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Calculated formula | C46 H34 N12 Ni |
SMILES | [n]1(ccccc1)[Ni]123([n]4c5cccc4N=c4n3c(c3ccccc43)=Nc3cccc([n]13)N=c1n2c(c2ccccc12)=N5)[n]1ccccc1.n1ccccc1.n1ccccc1 |
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 | 9.031 ± 0.003 Å |
b | 9.729 ± 0.004 Å |
c | 11.012 ± 0.004 Å |
α | 77.484 ± 0.006° |
β | 89.593 ± 0.006° |
γ | 78.363 ± 0.006° |
Cell volume | 924.5 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0392 |
Residual factor for significantly intense reflections | 0.0362 |
Weighted residual factors for significantly intense reflections | 0.0921 |
Weighted residual factors for all reflections included in the refinement | 0.0937 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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