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Information card for entry 4034114
Preview
Coordinates | 4034114.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H22 N4 |
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Calculated formula | C18 H22 N4 |
SMILES | C(#Cc1ccc(C(C)(C)C)nn1)c1ccc(C(C)(C)C)nn1 |
Title of publication | Bulk Inclusions of Double Pyridazine Molecular Rotors in Hexagonal Tris( o-phenylene)cyclotriphosphazene. |
Authors of publication | Kaleta, Jiří; Bastien, Guillaume; Wen, Jin; Dračínský, Martin; Tortorici, Edward; Císařová, Ivana; Beale, Paul D.; Rogers, Charles T.; Michl, Josef |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 13 |
Pages of publication | 8449 - 8467 |
a | 5.8515 ± 0.0002 Å |
b | 8.3931 ± 0.0003 Å |
c | 16.8969 ± 0.0006 Å |
α | 90° |
β | 93.307 ± 0.001° |
γ | 90° |
Cell volume | 828.46 ± 0.05 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0482 |
Residual factor for significantly intense reflections | 0.0445 |
Weighted residual factors for significantly intense reflections | 0.1181 |
Weighted residual factors for all reflections included in the refinement | 0.1201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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