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Information card for entry 8102158
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| Coordinates | 8102158.cif |
|---|
| Chemical name | 3-amino-5-(furan-2-yl)-2-nitrobiphenyl-4-carbonitrile |
|---|---|
| Formula | C17 H11 N3 O3 |
| Calculated formula | C17 H11 N3 O3 |
| SMILES | C(#N)c1c(c2occc2)cc(c(N(=O)=O)c1N)c1ccccc1 |
| Title of publication | Crystal structure of 3-amino-5-(furan-2-yl)-2-nitrobiphenyl-4-carbonitrile, C~17~H~11~N~3~O~3~ |
| Authors of publication | Li, Jie; Xue, Dong; Zhang, Zun-Ting |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 297 - 298 |
| a | 36.6123 ± 0.0016 Å |
| b | 36.6123 ± 0.0016 Å |
| c | 5.5797 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 6477.3 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0732 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.936 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102158.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102158.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102158.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
8102158.cif |
| 12897 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102158 via cif-deposit CGI script. |
8102158.cif |
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