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Information card for entry 7029984
Preview
Coordinates | 7029984.cif |
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Original paper (by DOI) | HTML |
Formula | C47 H33 Cl N4 O2 Zn |
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Calculated formula | C47 H33 Cl N4 O2 Zn |
SMILES | [Zn]123(Cl)[n]4c5ccc4C(=c4n1c(cc4)=C(c1[n]2c(cc1)=C(C1=[CH]3C(=CN1CC(=O)OC)C=5c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
Title of publication | A 13C and 1H NMR spectroscopic investigation of the structure of the iminium ion with a dipolar form in metal complexes of 2-N-substituted N-confused porphyrins. |
Authors of publication | Chang, Wen-Pin; Lin, Wen-Chain; Chen, Jyh-Horung; Wang, Shin-Shin; Tung, Jo-Yu |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 43 |
Pages of publication | 13454 - 13464 |
a | 11.9685 ± 0.0002 Å |
b | 14.85 ± 0.0003 Å |
c | 23.3388 ± 0.0004 Å |
α | 90° |
β | 96.174 ± 0.002° |
γ | 90° |
Cell volume | 4124 ± 0.13 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0544 |
Residual factor for significantly intense reflections | 0.0477 |
Weighted residual factors for significantly intense reflections | 0.1318 |
Weighted residual factors for all reflections included in the refinement | 0.1358 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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