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Information card for entry 2240825
Preview
Coordinates | 2240825.cif |
---|---|
Structure factors | 2240825.hkl |
Original IUCr paper | HTML |
Chemical name | (<i>E</i>)-1,2-bis(4-bromo-2,6-difluorophenyl)diazene |
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Formula | C12 H4 Br2 F4 N2 |
Calculated formula | C12 H4 Br2 F4 N2 |
SMILES | c1(c(cc(cc1F)Br)F)/N=N/c1c(cc(cc1F)Br)F |
Title of publication | Crystal structure of (<i>E</i>)-1,2-bis(4-bromo-2,6-difluorophenyl)diazene |
Authors of publication | Broichhagen, Johannes; Woodmansee, David H.; Trauner, Dirk; Mayer, Peter |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 7 |
Pages of publication | o459 - o460 |
a | 10.3274 ± 0.0005 Å |
b | 4.5667 ± 0.0002 Å |
c | 13.1039 ± 0.0006 Å |
α | 90° |
β | 90.34 ± 0.003° |
γ | 90° |
Cell volume | 618 ± 0.05 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0444 |
Residual factor for significantly intense reflections | 0.0266 |
Weighted residual factors for significantly intense reflections | 0.0503 |
Weighted residual factors for all reflections included in the refinement | 0.0547 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240825.cif 2240825.hkl |
176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240825.cif 2240825.hkl |
139193 | 2015-06-14 | cif/ hkl/ Adding structures of 2240825 via cif-deposit CGI script. |
2240825.cif 2240825.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.