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Information card for entry 1564915
Preview
Coordinates | 1564915.cif |
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Structure factors | 1564915.hkl |
Original IUCr paper | HTML |
Chemical name | 1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
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Formula | C16 H10 F6 I6 N2 |
Calculated formula | C16 H10 F6 I6 N2 |
SMILES | c1(c(c(c(c(c1F)I)F)I)F)I.C1NCCNC1.c1(c(c(c(c(c1F)I)F)I)F)I |
Title of publication | 1,3,5-Trifluoro-2,4,6-triiodobenzene–piperazine (2/1) |
Authors of publication | Hajjar, Christelle; Ovens, Jeffrey S.; Bryce, David L. |
Journal of publication | IUCrData |
Year of publication | 2021 |
Journal volume | 6 |
Journal issue | 10 |
Pages of publication | x211044 |
a | 8.645 ± 0.0005 Å |
b | 9.166 ± 0.0005 Å |
c | 9.3403 ± 0.0005 Å |
α | 67.433 ± 0.001° |
β | 72.887 ± 0.001° |
γ | 63.062 ± 0.001° |
Cell volume | 602.75 ± 0.06 Å3 |
Cell temperature | 203 ± 2 K |
Ambient diffraction temperature | 203 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0324 |
Residual factor for significantly intense reflections | 0.025 |
Weighted residual factors for significantly intense reflections | 0.0456 |
Weighted residual factors for all reflections included in the refinement | 0.0475 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
269943 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 1564915 via cif-deposit CGI script. |
1564915.cif 1564915.hkl |
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Users of the data should acknowledge the original authors of the
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