Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7206246
Preview
| Coordinates | 7206246.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H50 In2 N4 O16 |
|---|---|
| Calculated formula | C76 H50 In2 N4 O16 |
| SMILES | C(=O)(O[In]123([O]=C(O2)c2c(c4c(C(=O)O[In]56([O]=C(O6)c6c(c7c(C(=O)O3)cccc7)cccc6)([n]3ccccc3c3[n]5cccc3)OC(=O)c3ccccc3c3ccccc3C(=O)O)cccc4)cccc2)[n]2ccccc2c2[n]1cccc2)c1ccccc1c1ccccc1C(=O)O |
| Title of publication | Three novel indium MOFs derived from diphenic acid: synthesis, crystal structures and supramolecular chemistry |
| Authors of publication | Platero-Prats, Ana E.; Bernini, María C.; Medina, Manuela E.; López-Torres, Elena; Gutiérrez-Puebla, Enrique; Ángeles Monge, M.; Snejko, Natalia |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 15 |
| Pages of publication | 4965 |
| a | 10.6135 ± 0.0012 Å |
| b | 11.6513 ± 0.0013 Å |
| c | 14.0949 ± 0.0015 Å |
| α | 75.745 ± 0.002° |
| β | 68.609 ± 0.002° |
| γ | 88.736 ± 0.002° |
| Cell volume | 1568.5 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1009 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180393 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/62. |
7206246.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206246.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206246.cif |
| 23582 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206242, 7206243, 7206244, 7206245, 7206246 via cif-deposit CGI script. |
7206246.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.