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Information card for entry 4505777
Preview
| Coordinates | 4505777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H52 N4 O10 |
|---|---|
| Calculated formula | C52 H52 N4 O10 |
| SMILES | Oc1cc(O)c2cc1C(c1c(O)cc(O)c(C(c3c(O)cc(O)c(C(c4c(O)cc(O)c(C2C)c4)C)c3)C)c1)C.O.O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1 |
| Title of publication | Structural Variation and Supramolecular Isomerism in theC-Methylcalix[4]resorcinarene/Bipyridine System |
| Authors of publication | Ma, Bao-Qing; Zhang, Yuegang; Coppens, Philip |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2002 |
| Journal volume | 2 |
| Journal issue | 1 |
| Pages of publication | 7 - 13 |
| a | 13.0965 ± 0.0011 Å |
| b | 13.8019 ± 0.0013 Å |
| c | 13.9915 ± 0.0012 Å |
| α | 63.41 ± 0.002° |
| β | 84.946 ± 0.004° |
| γ | 75.216 ± 0.003° |
| Cell volume | 2185.7 ± 0.3 Å3 |
| Cell temperature | 90 ± 1 K |
| Ambient diffraction temperature | 90 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179593 (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 4/50/57. |
4505777.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. |
4505777.cif |
| 132556 | 2015-02-28 | cif/ (antanas@koala.ibt.lt) Removing '===END.*" strings that were accidentally "glued" to the '_refine_diff_density_rms' tags value from 18 CIFs in range 4. |
4505777.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4505777.cif |
| 53914 | 2012-04-20 | cif/ Adding structures of 4505775, 4505776, 4505777, 4505778, 4505779 via cif-deposit CGI script. |
4505777.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.