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Information card for entry 7220958
Preview
Coordinates | 7220958.cif |
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Original paper (by DOI) | HTML |
Formula | C34 H28 N6 |
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Calculated formula | C34 H28 N6 |
SMILES | n1c(N(Cc2ccccc2)Cc2ccccc2)c(nc(N(Cc2ccccc2)Cc2ccccc2)c1C#N)C#N |
Title of publication | The effects of molecular flexibility and substituents on conformational polymorphism in a series of 2,5-diamino-3,6-dicyanopyrazine dyes with highly flexible groups |
Authors of publication | Akune, Yoko; Gontani, Haruyuki; Hirosawa, Risa; Koseki, Atsushi; Matsumoto, Shinya |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 30 |
Pages of publication | 5789 |
a | 46.128 ± 0.012 Å |
b | 6.2135 ± 0.0014 Å |
c | 20.163 ± 0.005 Å |
α | 90° |
β | 100.884 ± 0.019° |
γ | 90° |
Cell volume | 5675 ± 2 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 3 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for significantly intense reflections | 0.0744 |
Weighted residual factors for all reflections included in the refinement | 0.1771 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.932 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
153099 (current) | 2015-08-08 | cif/ Updating files of 7220955, 7220956, 7220957, 7220958, 7220959 Original log message: Adding full bibliography for 7220955--7220959.cif. |
7220958.cif |
139837 | 2015-07-01 | cif/ Adding structures of 7220955, 7220956, 7220957, 7220958, 7220959 via cif-deposit CGI script. |
7220958.cif |
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Users of the data should acknowledge the original authors of the
structural data.