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Information card for entry 4506907
Preview
Coordinates | 4506907.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-(5-(anthracen-10-yl)-3-(4-methoxyphenyl)- 4,5-dihydropyrazol-1-yl) ethanone |
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Formula | C26 H22 N2 O2 |
Calculated formula | C26 H22 N2 O2 |
SMILES | C1(=NN([C@@H](c2c3ccccc3cc3c2cccc3)C1)C(=O)C)c1ccc(cc1)OC |
Title of publication | Tuning Solid-State Fluorescence of a Twisted π-Conjugated Molecule by Regulating the Arrangement of Anthracene Fluorophores |
Authors of publication | Dong, Baoli; Wang, Mingliang; Xu, Chunxiang; Feng, Qi; Wang, Yan |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 12 |
Pages of publication | 5986 |
a | 10.856 ± 0.002 Å |
b | 11.111 ± 0.002 Å |
c | 17.56 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2118.1 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0768 |
Residual factor for significantly intense reflections | 0.0528 |
Weighted residual factors for significantly intense reflections | 0.1111 |
Weighted residual factors for all reflections included in the refinement | 0.122 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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