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Information card for entry 7247861
Preview
Coordinates | 7247861.cif |
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Original paper (by DOI) | HTML |
Formula | C16 H21 O3 P |
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Calculated formula | C16 H21 O3 P |
Title of publication | Exploring the impact of alignment media on RDC analysis of phosphorus-containing compounds: a molecular docking approach. |
Authors of publication | Tichotová, Markéta Christou; Tučková, Lucie; Kocek, Hugo; Růžička, Aleš; Straka, Michal; Procházková, Eliška |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2024 |
Journal volume | 26 |
Journal issue | 3 |
Pages of publication | 2016 - 2024 |
a | 9.9495 ± 0.0002 Å |
b | 11.559 ± 0.0002 Å |
c | 26.1562 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3008.13 ± 0.1 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0261 |
Residual factor for significantly intense reflections | 0.0251 |
Weighted residual factors for significantly intense reflections | 0.0674 |
Weighted residual factors for all reflections included in the refinement | 0.0686 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
289644 (current) | 2024-02-04 | cif/ Updating files of 7247861, 7247862, 7247863, 7247864 Original log message: Adding full bibliography for 7247861--7247864.cif. |
7247861.cif |
288300 | 2023-12-14 | cif/ Adding structures of 7247861, 7247862, 7247863, 7247864 via cif-deposit CGI script. |
7247861.cif |
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Users of the data should acknowledge the original authors of the
structural data.