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Information card for entry 7247689
Preview
Coordinates | 7247689.cif |
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Original paper (by DOI) | HTML |
Formula | C18 H6 N30 O36 |
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Calculated formula | C18 H6 N30 O36 |
Title of publication | High-pressure structural studies and pressure-induced sensitisation of 3,4,5-trinitro-1<i>H</i>-pyrazole. |
Authors of publication | Atceken, Nurunnisa; Hemingway, Jack; Bull, Craig L.; Liu, Xiaojiao; Michalchuk, Adam A. L.; Konar, Sumit; Morrison, Carole A.; Pulham, Colin R. |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 46 |
Pages of publication | 31646 - 31654 |
a | 14.815 ± 0.002 Å |
b | 8.0553 ± 0.0013 Å |
c | 16.905 ± 0.0019 Å |
α | 90° |
β | 92.113 ± 0.008° |
γ | 90° |
Cell volume | 2016.1 ± 0.5 Å3 |
Cell temperature | 298 K |
Ambient diffraction temperature | 298 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 | 0.0833 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.1193 |
Weighted residual factors for all reflections included in the refinement | 0.1407 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
288906 (current) | 2024-01-06 | cif/ Updating files of 7247689, 7247690, 7247691, 7247692, 7247693, 7247694, 7247695, 7247696, 7247697 Original log message: Adding full bibliography for 7247689--7247697.cif. |
7247689.cif |
287506 | 2023-11-10 | cif/ Adding structures of 7247689, 7247690, 7247691, 7247692, 7247693, 7247694, 7247695, 7247696, 7247697 via cif-deposit CGI script. |
7247689.cif |
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Users of the data should acknowledge the original authors of the
structural data.