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Information card for entry 7244996
Preview
Coordinates | 7244996.cif |
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Original paper (by DOI) | HTML |
Formula | C12 H5.5 Br N2.5 |
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Calculated formula | C12 H5.5 Br0.9999 N2.5 |
Title of publication | Near-infrared photothermal conversion property of carbazole-based cocrystals with different degree of charge transfer |
Authors of publication | Shi, Pan; Liu, Xiao-Xu; Dai, Xia-Lin; Lu, Tongbu; Chen, Jia-Mei |
Journal of publication | CrystEngComm |
Year of publication | 2022 |
a | 12.3323 ± 0.0004 Å |
b | 13.1469 ± 0.0003 Å |
c | 13.9845 ± 0.0005 Å |
α | 90° |
β | 113.945 ± 0.004° |
γ | 90° |
Cell volume | 2072.19 ± 0.13 Å3 |
Cell temperature | 293.74 ± 0.1 K |
Ambient diffraction temperature | 293.74 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.0366 |
Residual factor for significantly intense reflections | 0.0352 |
Weighted residual factors for significantly intense reflections | 0.0951 |
Weighted residual factors for all reflections included in the refinement | 0.0963 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
275673 (current) | 2022-05-28 | cif/ Adding structures of 7244995, 7244996 via cif-deposit CGI script. |
7244996.cif |
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Users of the data should acknowledge the original authors of the
structural data.