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Information card for entry 4505334
Preview
| Coordinates | 4505334.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H13 N3 O2 |
|---|---|
| Calculated formula | C12 H13 N3 O2 |
| SMILES | C(=O)(c1cc(ccc1)N)[O-].c1(cccc[nH+]1)N |
| Title of publication | Formation of One-Dimensional Water Inside an Organic Solid: Supramolecular Architectures Derived by the Interaction of Aminobenzoic Acids with Nitrogen Bases and H2SO4† |
| Authors of publication | Banerjee, Subarna; Murugavel, Ramaswamy |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 3 |
| Pages of publication | 545 |
| a | 9.6455 ± 0.0005 Å |
| b | 10.9229 ± 0.0007 Å |
| c | 11.9761 ± 0.0015 Å |
| α | 90° |
| β | 112.932 ± 0.007° |
| γ | 90° |
| Cell volume | 1162.04 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0596 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179588 (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 4/50/53. |
4505334.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4505334.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505334.cif |
| 51392 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505334, 4505335, 4505336 via cif-deposit CGI script. |
4505334.cif |
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Users of the data should acknowledge the original authors of the
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