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Information card for entry 2300493
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| Coordinates | 2300493.cif |
|---|---|
| Structure factors | 2300493.hkl |
| Original paper (by DOI) | HTML |
| Formula | C16 H13 Br2 N |
|---|---|
| Calculated formula | C16 H13 Br2 N |
| SMILES | BrCc1cccc2c1nc1c(c2C)cccc1CBr |
| Title of publication | Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination |
| Authors of publication | Krause, Lennard; Herbst-Irmer, Regine; Sheldrick, George M.; Stalke, Dietmar |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2015 |
| Journal volume | 48 |
| Journal issue | 1 |
| a | 9.601 ± 0.002 Å |
| b | 8.377 ± 0.002 Å |
| c | 17.201 ± 0.003 Å |
| α | 90° |
| β | 97.35 ± 0.02° |
| γ | 90° |
| Cell volume | 1372.1 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0206 |
| Residual factor for significantly intense reflections | 0.0187 |
| Weighted residual factors for significantly intense reflections | 0.0481 |
| Weighted residual factors for all reflections included in the refinement | 0.0488 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.56086 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181918 (current) | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/04 |
2300493.cif 2300493.hkl |
| 181326 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30. |
2300493.cif 2300493.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300493.cif 2300493.hkl |
| 128857 | 2014-12-20 | cif/ hkl/ Adding structures of 2300485, 2300486, 2300487, 2300488, 2300489, 2300490, 2300491, 2300492, 2300493, 2300494, 2300495, 2300496 via cif-deposit CGI script. |
2300493.cif 2300493.hkl |
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Users of the data should acknowledge the original authors of the
structural data.