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Information card for entry 7247680
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Coordinates | 7247680.cif |
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Original paper (by DOI) | HTML |
Chemical name | Pentachloronitrobenzene |
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Formula | C6 Cl5 N O2 |
Calculated formula | C6 Cl4.9998 N1.0002 O2.0004 |
Title of publication | Dynamics and local ordering of pentachloronitrobenzene: a molecular-dynamics investigation. |
Authors of publication | Gebbia, Jonathan F.; Aristizabal, Andrés Henao; Negrier, Philippe; Aguilà, David; Tamarit, Josep Lluis; Pardo, Luis Carlos |
Journal of publication | Physical chemistry chemical physics : PCCP |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 44 |
Pages of publication | 30553 - 30562 |
a | 8.744 ± 0.0012 Å |
b | 8.744 ± 0.0012 Å |
c | 11.068 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 732.86 ± 0.19 Å3 |
Cell temperature | 200.15 K |
Ambient diffraction temperature | 200.15 K |
Number of distinct elements | 4 |
Space group number | 148 |
Hermann-Mauguin space group symbol | R -3 :H |
Hall space group symbol | -R 3 |
Residual factor for all reflections | 0.058 |
Residual factor for significantly intense reflections | 0.0543 |
Weighted residual factors for significantly intense reflections | 0.1341 |
Weighted residual factors for all reflections included in the refinement | 0.1395 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.882 |
Diffraction radiation wavelength | 0.72931 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
288902 (current) | 2024-01-06 | cif/ Updating files of 7247679, 7247680 Original log message: Adding full bibliography for 7247679--7247680.cif. |
7247680.cif |
287453 | 2023-11-07 | cif/ Adding structures of 7247679, 7247680 via cif-deposit CGI script. |
7247680.cif |
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Users of the data should acknowledge the original authors of the
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