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Information card for entry 7218120
Preview
Coordinates | 7218120.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H44 N2 O2 S2 |
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Calculated formula | C36 H44 N2 O2 S2 |
SMILES | c12ccccc1SC(=CC1=C([O-])C(=Cc3[n+](c4ccccc4s3)CCCCCCCC)C1=O)N2CCCCCCCC |
Title of publication | Effects of alkyl chain substitution on the crystal structure of benzothiazole-derived squarylium dyes |
Authors of publication | Ueji, Kan; Ichimura, Shuhei; Tamaki, Yoshinori; Miyamura, Kazuo |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 43 |
Pages of publication | 10139 |
a | 11.1 ± 0.0014 Å |
b | 9.2665 ± 0.0011 Å |
c | 16.096 ± 0.002 Å |
α | 90° |
β | 108.132 ± 0.002° |
γ | 90° |
Cell volume | 1573.4 ± 0.3 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 5 |
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 | 0.0563 |
Residual factor for significantly intense reflections | 0.0404 |
Weighted residual factors for significantly intense reflections | 0.0832 |
Weighted residual factors for all reflections included in the refinement | 0.0892 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7218120.html
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Users of the data should acknowledge the original authors of the
structural data.