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Information card for entry 7221738
Preview
Coordinates | 7221738.cif |
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Original paper (by DOI) | HTML |
Formula | C32 H42 N6 O2 |
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Calculated formula | C32 H42 N6 O2 |
SMILES | c1(cc(OCCCCC)c(/C=N/C(=C(C#N)/N=C/c2ccc(cc2OCCCCC)N(C)C)C#N)cc1)N(C)C |
Title of publication | The effect of terminal dimethyl and diethyl substituents on the J-aggregate-like molecular arrangement of bisazomethine dye molecules |
Authors of publication | Jindo, Takumi; Kim, Byung-Soon; Sasaki, Naho; Shinohara, Yohei; Son, Young-A; Kim, Sung-Hoon; Matsumoto, Shinya |
Journal of publication | CrystEngComm |
Year of publication | 2015 |
Journal volume | 17 |
Journal issue | 37 |
Pages of publication | 7213 |
a | 8.4017 ± 0.0002 Å |
b | 10.0488 ± 0.0003 Å |
c | 10.0892 ± 0.0003 Å |
α | 95.1228 ± 0.0012° |
β | 102.045 ± 0.0013° |
γ | 108.349 ± 0.0012° |
Cell volume | 779.59 ± 0.04 Å3 |
Cell temperature | 296 K |
Ambient diffraction temperature | 296 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for significantly intense reflections | 0.0566 |
Weighted residual factors for all reflections included in the refinement | 0.1945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
Diffraction radiation wavelength | 1.54187 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
171067 (current) | 2015-12-09 | cif/ Updating files of 7221734, 7221735, 7221736, 7221737, 7221738, 7221739 Original log message: Adding full bibliography for 7221734--7221739.cif. |
7221738.cif |
153040 | 2015-08-07 | cif/ Adding structures of 7221734, 7221735, 7221736, 7221737, 7221738, 7221739 via cif-deposit CGI script. |
7221738.cif |
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Users of the data should acknowledge the original authors of the
structural data.