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Information card for entry 7156378
Preview
Coordinates | 7156378.cif |
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Original paper (by DOI) | HTML |
Formula | C49 H56 B Cl3 N6 |
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Calculated formula | C49 H56 B Cl3 N6 |
Title of publication | An experimental and computational study on isomerically pure, soluble azaphthalocyanines and their complexes and boron azasubphthalocyanines of a varying number of aza units. |
Authors of publication | Liebold, Martin; Sharikow, Eugen; Seikel, Elisabeth; Trombach, Lukas; Harms, Klaus; Zimcik, Petr; Novakova, Veronika; Tonner, Ralf; Sundermeyer, Jörg |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2018 |
Journal volume | 16 |
Journal issue | 35 |
Pages of publication | 6586 - 6599 |
a | 24.8236 ± 0.001 Å |
b | 16.309 ± 0.0006 Å |
c | 10.9728 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4442.3 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 36 |
Hermann-Mauguin space group symbol | C m c 21 |
Hall space group symbol | C 2c -2 |
Residual factor for all reflections | 0.0311 |
Residual factor for significantly intense reflections | 0.0293 |
Weighted residual factors for significantly intense reflections | 0.0739 |
Weighted residual factors for all reflections included in the refinement | 0.0754 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/7156378.html
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