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Information card for entry 1552538
Preview
Coordinates | 1552538.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H37 N3 O4 |
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Calculated formula | C42 H37 N3 O4 |
SMILES | O(c1c2c3c(cc1)[nH]c1c3c3c(c4c1cccc4)[nH]c1c3c3c(c4c1cccc4)[nH]c1c3c2c(OC)cc1)C.O1CCCC1.O1CCCC1 |
Title of publication | Facile synthesis of fluorescent hetero[8]circulene analogues with tunable solubilities and optical properties |
Authors of publication | Matsuo, Yusuke; Chen, Fengkun; Kise, Koki; Tanaka, Takayuki; Osuka, Atsuhiro |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 10.5709 ± 0.0004 Å |
b | 24.7927 ± 0.0005 Å |
c | 11.9563 ± 0.0003 Å |
α | 90° |
β | 93.905 ± 0.003° |
γ | 90° |
Cell volume | 3126.25 ± 0.16 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1073 |
Residual factor for significantly intense reflections | 0.0887 |
Weighted residual factors for significantly intense reflections | 0.3067 |
Weighted residual factors for all reflections included in the refinement | 0.3301 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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