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Information card for entry 2022009
Preview
Coordinates | 2022009.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H23 N O |
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Calculated formula | C33 H23 N O |
SMILES | Oc1c(c2cccc3cccc(N=C(c4ccccc4)c4ccccc4)c23)c2ccccc2cc1 |
Title of publication | TAAM: a reliable and user friendly tool for hydrogen-atom location using routine X-ray diffraction data |
Authors of publication | Jha, Kunal Kumar; Gruza, Barbara; Kumar, Prashant; Chodkiewicz, Michal Leszek; Dominiak, Paulina Maria |
Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
Year of publication | 2020 |
Journal volume | 76 |
Journal issue | 3 |
a | 11.1055 ± 0.0001 Å |
b | 11.6712 ± 0.0001 Å |
c | 18.0627 ± 0.0001 Å |
α | 90° |
β | 102.675 ± 0.0003° |
γ | 90° |
Cell volume | 2284.13 ± 0.03 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 | 0.0121 |
Residual factor for significantly intense reflections | 0.0115 |
Weighted residual factors for significantly intense reflections | 0.0286 |
Weighted residual factors for all reflections included in the refinement | 0.0288 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1353 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2022009.html
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Users of the data should acknowledge the original authors of the
structural data.