Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4505015
Preview
| Coordinates | 4505015.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H58 Cl2 Cu2 N6 O18 |
|---|---|
| Calculated formula | C47 H44 Cl2 Cu2 N6 O17.38 |
| Title of publication | A Unique Diamondoid Network Resulting from the Convolution of π−π Stacking and Lipophilic Interactions |
| Authors of publication | Madalan, Augustin M.; Kravtsov, Victor Ch.; Simonov, Yurii A.; Voronkova, Violeta; Korobchenko, Ludmila; Avarvari, Narcis; Andruh, Marius |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 45 |
| a | 23.6774 ± 0.0004 Å |
| b | 23.6774 ± 0.0004 Å |
| c | 9.617 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5391.48 ± 0.17 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 86 |
| Hermann-Mauguin space group symbol | P 42/n :2 |
| Hall space group symbol | -P 4bc |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.161 |
| Weighted residual factors for all reflections included in the refinement | 0.1732 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179585 (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 4/50/50. |
4505015.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. |
4505015.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505015.cif |
| 50107 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4505015 via cif-deposit CGI script. |
4505015.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.