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Information card for entry 4503104
Preview
| Coordinates | 4503104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H6 F2 N O |
|---|---|
| Calculated formula | C13 H6 F2 N O |
| Title of publication | Disorder Induced Concomitant Polymorphism in 3-Fluoro-N-(3-fluorophenyl)benzamide |
| Authors of publication | Chopra, Deepak; Row, T. N. Guru |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 848 |
| a | 5.0669 ± 0.0009 Å |
| b | 5.3543 ± 0.0009 Å |
| c | 19.302 ± 0.003 Å |
| α | 90° |
| β | 95.512 ± 0.003° |
| γ | 90° |
| Cell volume | 521.24 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0934 |
| Residual factor for significantly intense reflections | 0.061 |
| Weighted residual factors for significantly intense reflections | 0.1516 |
| Weighted residual factors for all reflections included in the refinement | 0.1721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179562 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/31. |
4503104.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4503104.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4503104.cif |
| 41351 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503104 via cif-deposit CGI script. |
4503104.cif |
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Users of the data should acknowledge the original authors of the
structural data.