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Information card for entry 4032306
Preview
Coordinates | 4032306.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C61 H44 O |
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Calculated formula | C61 H44 O |
SMILES | C1(=O)c2c(c3c1c(cc1c4c5ccccc5ccc4c4ccc5ccccc5c4c31)CCCC)c1c(cc2CCCC)c2c3ccccc3ccc2c2ccc3ccccc3c12 |
Title of publication | Synthesis, Structure, and Photophysical/Chiroptical Properties of Benzopicene-Based π-Conjugated Molecules. |
Authors of publication | Murayama, Koichi; Shibata, Yu; Sugiyama, Haruki; Uekusa, Hidehiro; Tanaka, Ken |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 2 |
Pages of publication | 1136 - 1144 |
a | 14.3865 ± 0.0003 Å |
b | 11.7129 ± 0.0002 Å |
c | 24.5179 ± 0.0005 Å |
α | 90° |
β | 97.8354 ± 0.0007° |
γ | 90° |
Cell volume | 4092.88 ± 0.14 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 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 | 0.0516 |
Residual factor for significantly intense reflections | 0.0427 |
Weighted residual factors for significantly intense reflections | 0.112 |
Weighted residual factors for all reflections included in the refinement | 0.1221 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 1.54186 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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