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Information card for entry 2022515
Preview
Coordinates | 2022515.cif |
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Structure factors | 2022515.hkl |
Original IUCr paper | HTML |
Common name | Trioxazolo[2^3^]metacyclophane |
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Chemical name | Trioxazolo[2^3^]metacyclophane |
Formula | C27 H15 N3 O3 |
Calculated formula | C27 H15 N3 O3 |
SMILES | o1cnc2c1c1cccc(c1)c1ncoc1c1cccc(c1)c1ncoc1c1cccc2c1 |
Title of publication | Trioxazolo[2^3^]metacyclophane: synthesis, structural analysis, and optical properties |
Authors of publication | Yu, Hao; Gray, Danielle L.; Woods, Toby J.; Moore, Jeffrey S. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2022 |
Journal volume | 78 |
Journal issue | 2 |
a | 14.1863 ± 0.0004 Å |
b | 7.4446 ± 0.0002 Å |
c | 18.338 ± 0.0005 Å |
α | 90° |
β | 90.3606 ± 0.001° |
γ | 90° |
Cell volume | 1936.66 ± 0.09 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0454 |
Residual factor for significantly intense reflections | 0.037 |
Weighted residual factors for significantly intense reflections | 0.0864 |
Weighted residual factors for all reflections included in the refinement | 0.0907 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
272122 (current) | 2022-01-19 | cif/ hkl/ Adding structures of 2022515 via cif-deposit CGI script. |
2022515.cif 2022515.hkl |
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Users of the data should acknowledge the original authors of the
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