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Information card for entry 4312365
Preview
Coordinates | 4312365.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 8,17-diethyl-7,18-dimethyl-12,13-diphenylazuliporphyrinatonickel(II) |
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Formula | C44 H35 N3 Ni |
Calculated formula | C44 H35 N3 Ni |
SMILES | [Ni]123C4=C5C6=CC=CC=CC6=C4C=c4[n]1c(C=c1n3c(=Cc3[n]2c(=C5)c(c3CC)C)c(c1c1ccccc1)c1ccccc1)c(c4C)CC |
Title of publication | Organometallic Chemistry of Azuliporphyrins: Synthesis, Spectroscopy, Electrochemistry, and Structural Characterization of Nickel(II), Palladium(II), and Platinum(II) Complexes of Azuliporphyrins |
Authors of publication | Timothy D. Lash; Denise A. Colby; Shelley R. Graham; Gregory M. Ferrence; Lisa F. Szczepura |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 7326 - 7338 |
a | 31.028 ± 0.002 Å |
b | 8.8409 ± 0.0006 Å |
c | 11.7434 ± 0.0008 Å |
α | 90° |
β | 96.166 ± 0.002° |
γ | 90° |
Cell volume | 3202.8 ± 0.4 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 4 |
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 | 0.082 |
Residual factor for significantly intense reflections | 0.0519 |
Weighted residual factors for significantly intense reflections | 0.1161 |
Weighted residual factors for all reflections included in the refinement | 0.1286 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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