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Information card for entry 4025527
Preview
Coordinates | 4025527.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H22 Br N5 O2 |
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Calculated formula | C29 H22 Br N5 O2 |
SMILES | Brc1cc(/C(=N/NC(=O)Nc2ccccc2)c2c(O)n(nc2c2ccccc2)c2ccccc2)ccc1 |
Title of publication | Synthesis and Properties of a Novel Photochromic Compound with Modulated Fluorescence in the Solid State |
Authors of publication | Lang Liu; Xiangyun Xie; Dianzeng Jia; Jixi Guo; Xiaolin Xie |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 4742 - 4747 |
a | 10.8724 ± 0.0012 Å |
b | 16.065 ± 0.0019 Å |
c | 16.651 ± 0.002 Å |
α | 114.37 ± 0.003° |
β | 93.653 ± 0.003° |
γ | 103.86 ± 0.003° |
Cell volume | 2528.3 ± 0.5 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.1448 |
Residual factor for significantly intense reflections | 0.0747 |
Weighted residual factors for significantly intense reflections | 0.1827 |
Weighted residual factors for all reflections included in the refinement | 0.2335 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.972 |
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/4025527.html
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