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Information card for entry 7104249
Preview
Coordinates | 7104249.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49.5 H49.5 Cl1.5 N5 |
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Calculated formula | C49.5 H49.5 Cl1.5 N5 |
SMILES | [nH]1c2ccc1C(=Nc1nc(cc1)=C(c1[nH]c(cc1)C(=c1nc2cc1)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C.C(Cl)(Cl)Cl |
Title of publication | 6-azahemiporphycene: a further example of corrole metamorphosis. |
Authors of publication | Mandoj, Federica; Stefanelli, Manuela; Nardis, Sara; Mastroianni, Marco; Fronczek, Frank R; Smith, Kevin M; Paolesse, Roberto |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2009 |
Journal volume | 34 |
Journal issue | 12 |
Pages of publication | 1580 - 1582 |
a | 17.7719 ± 0.0008 Å |
b | 16.7114 ± 0.0009 Å |
c | 29.2505 ± 0.0016 Å |
α | 90° |
β | 100.415 ± 0.004° |
γ | 90° |
Cell volume | 8544.1 ± 0.8 Å3 |
Cell temperature | 90 ± 0.5 K |
Ambient diffraction temperature | 90 ± 0.5 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 | 0.236 |
Residual factor for significantly intense reflections | 0.12 |
Weighted residual factors for significantly intense reflections | 0.305 |
Weighted residual factors for all reflections included in the refinement | 0.36 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7104249.html
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