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Information card for entry 7247790
Preview
Coordinates | 7247790.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H12 O2 |
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Calculated formula | C15 H12 O2 |
SMILES | O/C(=C\C(=O)c1ccccc1)c1ccccc1 |
Title of publication | Insight into polymorphism in weakly polar systems using favorable connection motifs |
Authors of publication | Liu, Yumin; Gong, Junbo; Yan, Dongpeng; Wang, Jingkang |
Journal of publication | CrystEngComm |
Year of publication | 2024 |
Journal volume | 26 |
Journal issue | 2 |
Pages of publication | 153 - 159 |
a | 8.6333 ± 0.0007 Å |
b | 10.6401 ± 0.0007 Å |
c | 24.273 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2229.7 ± 0.3 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113.15 K |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.069 |
Residual factor for significantly intense reflections | 0.0518 |
Weighted residual factors for significantly intense reflections | 0.1125 |
Weighted residual factors for all reflections included in the refinement | 0.126 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
289450 (current) | 2024-02-04 | cif/ Updating files of 7247790, 7247791 Original log message: Adding full bibliography for 7247790--7247791.cif. |
7247790.cif |
287789 | 2023-11-25 | cif/ Adding structures of 7247790, 7247791 via cif-deposit CGI script. |
7247790.cif |
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Users of the data should acknowledge the original authors of the
structural data.