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Information card for entry 2240952
Preview
Coordinates | 2240952.cif |
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Structure factors | 2240952.hkl |
Original IUCr paper | HTML |
Chemical name | 1,2,3-Tribromo-5-nitrobenzene |
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Formula | C6 H2 Br3 N O2 |
Calculated formula | C6 H2 Br3 N O2 |
SMILES | Brc1c(Br)c(Br)cc(c1)N(=O)=O |
Title of publication | Anomalous halogen bonds in the crystal structures of 1,2,3-tribromo-5-nitrobenzene and 1,3-dibromo-2-iodo-5-nitrobenzene |
Authors of publication | Romero, José A.; Aguirre Hernández, Gerardo; Bernès, Sylvain |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | 960 - 964 |
a | 7.641 ± 0.005 Å |
b | 8.04 ± 0.005 Å |
c | 14.917 ± 0.006 Å |
α | 83.91 ± 0.03° |
β | 79.86 ± 0.04° |
γ | 81.49 ± 0.04° |
Cell volume | 889.1 ± 0.9 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 1 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 | 0.111 |
Residual factor for significantly intense reflections | 0.066 |
Weighted residual factors for significantly intense reflections | 0.1593 |
Weighted residual factors for all reflections included in the refinement | 0.1963 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.473 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240952.cif 2240952.hkl |
152453 | 2015-07-23 | cif/ hkl/ Adding structures of 2240952, 2240953 via cif-deposit CGI script. |
2240952.cif 2240952.hkl |
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Users of the data should acknowledge the original authors of the
structural data.