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Information card for entry 1513050
Preview
| Coordinates | 1513050.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H12 I N O |
|---|---|
| Calculated formula | C8 H12 I N O |
| SMILES | [I-].Oc1ccc(cc1)CC[NH3+] |
| Title of publication | Salts of aromatic amines: Crystal structures, spectroscopic and non-linear optical properties |
| Authors of publication | Ivanova, Bojidarka; Spiteller, Michael |
| Journal of publication | Spectrochimica Acta Part A |
| Year of publication | 2010 |
| Journal volume | 77 |
| Pages of publication | 849 |
| a | 5.1598 ± 0.0007 Å |
| b | 9.1407 ± 0.0012 Å |
| c | 20.19 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 952.2 ± 0.2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0214 |
| Residual factor for significantly intense reflections | 0.0197 |
| Weighted residual factors for significantly intense reflections | 0.048 |
| Weighted residual factors for all reflections included in the refinement | 0.049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.797 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (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 1. |
1513050.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
1513050.cif |
| 91877 | 2013-12-18 | cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513050.cif |
| 91378 | 2013-12-13 | cif/ Adding structures of 1513050 via cif-deposit CGI script. |
1513050.cif |
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Users of the data should acknowledge the original authors of the
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