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Information card for entry 4027976
Preview
Coordinates | 4027976.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H19 Fe N9 |
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Calculated formula | C34 H19 Fe N9 |
SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)C(=C(C#N)C#N)c1ccc(N(C)C)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51 |
Title of publication | Donor-Substituted Octacyano[4]dendralenes: Investigation of π-Electron Delocalization in Their Radical Ions |
Authors of publication | Benjamin Breiten; Markus Jordan; Daisuke Taura; Michal Zalibera; Markus Griesser; Daria Confortin; Corinne Boudon; Jean-Paul Gisselbrecht; W. Bernd Schweizer; Georg Gescheidt; François Diederich |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 1760 - 1767 |
a | 7.4036 ± 0.0005 Å |
b | 40.272 ± 0.003 Å |
c | 9.8627 ± 0.0006 Å |
α | 90° |
β | 104.307 ± 0.005° |
γ | 90° |
Cell volume | 2849.4 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1535 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for significantly intense reflections | 0.154 |
Weighted residual factors for all reflections included in the refinement | 0.1831 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
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/4027976.html
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Users of the data should acknowledge the original authors of the
structural data.