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Information card for entry 4028004
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Coordinates | 4028004.cif |
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Original paper (by DOI) | HTML |
Formula | C28 H27 Br Cl2 O8 |
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Calculated formula | C28 H27 Br Cl2 O8 |
SMILES | Brc1c2cc(c(cc2c(c2cc(c(cc12)OC)OC)c1c(C(=O)O)cc(c(c1)OC)OC)OC)OC.C(Cl)Cl |
Title of publication | Rearrangement of Cyclotriveratrylene (CTV) Diketone: 9,10-Diarylanthracenes with OLED Applications |
Authors of publication | Samuel R. S. Sarsah; Marlon R. Lutz; Matthias Zeller; David S. Crumrine; Daniel P. Becker |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 2051 - 2058 |
a | 9.2842 ± 0.0019 Å |
b | 12.395 ± 0.003 Å |
c | 12.941 ± 0.003 Å |
α | 86.217 ± 0.003° |
β | 70.284 ± 0.003° |
γ | 86.07 ± 0.003° |
Cell volume | 1397.2 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0725 |
Residual factor for significantly intense reflections | 0.0591 |
Weighted residual factors for significantly intense reflections | 0.1601 |
Weighted residual factors for all reflections included in the refinement | 0.1682 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
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/4028004.html
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