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Information card for entry 7232401
Preview
Coordinates | 7232401.cif |
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Original paper (by DOI) | HTML |
Common name | 2,4,6-tricyano-1,3,5-triazine |
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Chemical name | 1,3,5-triazine-2,4,6-tricarbonitrile |
Formula | C6 N6 |
Calculated formula | C6 N6 |
Title of publication | Structure and reactivity of 2,4,6-tricyano-1,3,5-triazine under high-pressure conditions |
Authors of publication | Fanetti, Samuele; Nobrega, Marcelo M.; Dziubek, Kamil; Citroni, Margherita; Sella, Andrea; McMillan, Paul F.; Hanfland, Michael; Bini, Roberto |
Journal of publication | CrystEngComm |
Year of publication | 2019 |
Journal volume | 21 |
Journal issue | 30 |
Pages of publication | 4493 |
a | 7.78108 ± 0.00018 Å |
b | 8.47624 ± 0.00015 Å |
c | 9.491 ± 0.002 Å |
α | 90° |
β | 89.76 ± 0.006° |
γ | 90° |
Cell volume | 625.97 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Ambient diffracton pressure | 1985000 kPa |
Number of distinct elements | 2 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0744 |
Residual factor for significantly intense reflections | 0.0635 |
Weighted residual factors for significantly intense reflections | 0.1762 |
Weighted residual factors for all reflections included in the refinement | 0.1966 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
Diffraction radiation wavelength | 0.41112 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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223670 (current) | 2019-11-07 | cif/ Updating files of 7232397, 7232398, 7232399, 7232400, 7232401, 7232402, 7232403, 7232404, 7232405, 7232406, 7232407 Original log message: Adding full bibliography for 7232397--7232407.cif. |
7232401.cif |
213732 | 2019-02-21 | cif/ Adding structures of 7232397, 7232398, 7232399, 7232400, 7232401, 7232402, 7232403, 7232404, 7232405, 7232406, 7232407 via cif-deposit CGI script. |
7232401.cif |
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Users of the data should acknowledge the original authors of the
structural data.