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Information card for entry 2019503
Preview
| Coordinates | 2019503.cif |
|---|---|
| Structure factors | 2019503.hkl |
| Original IUCr paper | HTML |
| Common name | L-phenylalanine |
|---|---|
| Formula | C9 H11 N O2 |
| Calculated formula | C9 H11 N O2 |
| SMILES | O=C([O-])[C@@H]([NH3+])Cc1ccccc1 |
| Title of publication | The self-assembling zwitterionic form of <small>L</small>-phenylalanine at neutral pH |
| Authors of publication | Mossou, Estelle; Teixeira, Susana C. M.; Mitchell, Edward P.; Mason, Sax A.; Adler-Abramovich, Lihi; Gazit, Ehud; Forsyth, V. Trevor |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | 326 - 331 |
| a | 6.001 ± 0.0005 Å |
| b | 30.802 ± 0.0017 Å |
| c | 8.798 ± 0.0004 Å |
| α | 90° |
| β | 90.12 ± 0.004° |
| γ | 90° |
| Cell volume | 1626.24 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.164 |
| Weighted residual factors for all reflections included in the refinement | 0.1696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.149 |
| Diffraction radiation wavelength | 0.61995 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181865 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/95. |
2019503.cif 2019503.hkl |
| 180863 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/95. |
2019503.cif 2019503.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019503.cif 2019503.hkl |
| 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' |
2019503.cif 2019503.hkl |
| 110651 | 2014-04-19 | cif/ hkl/ Adding structures of 2019503 via cif-deposit CGI script. |
2019503.cif 2019503.hkl |
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Users of the data should acknowledge the original authors of the
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