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Information card for entry 7213454
Preview
Coordinates | 7213454.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Octamethylbiphenylene/Tetracyanoethylene molecular complex 1:1 |
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Formula | C26 H24 N4 |
Calculated formula | C26 H24 N4 |
SMILES | c12c(c(c(c(c1c1c(c(c(c(c21)C)C)C)C)C)C)C)C.N#CC(=C(C#N)C#N)C#N |
Title of publication | Direct relationship between intermolecular charge-transfer and charge-resonance complexes via structural changes in the arene donor with various π-acceptors |
Authors of publication | Maguères, Pierre Le; Lindeman, Sergey V.; Kochi, Jay K. |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2001 |
Journal issue | 7 |
Pages of publication | 1180 |
a | 16.137 ± 0.002 Å |
b | 7.232 ± 0.001 Å |
c | 17.68 ± 0.002 Å |
α | 90° |
β | 95.526 ± 0.003° |
γ | 90° |
Cell volume | 2053.7 ± 0.4 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0736 |
Residual factor for significantly intense reflections | 0.0426 |
Weighted residual factors for all reflections | 0.1234 |
Weighted residual factors for significantly intense reflections | 0.1019 |
Goodness-of-fit parameter for all reflections | 0.917 |
Goodness-of-fit parameter for significantly intense reflections | 1.07 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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