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Information card for entry 7232739
Preview
Coordinates | 7232739.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H9 N O3 |
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Calculated formula | C4 H9 N O3 |
Title of publication | High-pressure polymorphism in l-threonine between ambient pressure and 22 GPa |
Authors of publication | Giordano, Nico; Beavers, Christine M.; Kamenev, Konstantin V.; Marshall, William G.; Moggach, Stephen A.; Patterson, Simon D.; Teat, Simon J.; Warren, John E.; Wood, Peter A.; Parsons, Simon |
Journal of publication | CrystEngComm |
Year of publication | 2019 |
Journal volume | 21 |
Journal issue | 30 |
Pages of publication | 4444 |
a | 4.9154 ± 0.0009 Å |
b | 13.23 ± 0.005 Å |
c | 6.7665 ± 0.0014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 440 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Ambient diffracton pressure | 6.67 kPa |
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 | 0.0936 |
Residual factor for significantly intense reflections | 0.0669 |
Weighted residual factors for significantly intense reflections | 0.1462 |
Weighted residual factors for all reflections included in the refinement | 0.1583 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation wavelength | 0.478 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
223668 (current) | 2019-11-07 | cif/ Updating files of 7232730, 7232731, 7232732, 7232733, 7232734, 7232735, 7232736, 7232737, 7232738, 7232739, 7232740, 7232741, 7232742, 7232743, 7232744, 7232745, 7232746, 7232747, 7232748, 7232749, 7232750 Original log message: Adding full bibliography for 7232730--7232750.cif. |
7232739.cif |
215023 | 2019-05-10 | cif/ Adding structures of 7232730, 7232731, 7232732, 7232733, 7232734, 7232735, 7232736, 7232737, 7232738, 7232739, 7232740, 7232741, 7232742, 7232743, 7232744, 7232745, 7232746, 7232747, 7232748, 7232749, 7232750 via cif-deposit CGI script. |
7232739.cif |
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Users of the data should acknowledge the original authors of the
structural data.