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Information card for entry 7206245
Preview
| Coordinates | 7206245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 H54 In2 N4 O18 |
|---|---|
| Calculated formula | C76 H54 In2 N4 O18 |
| SMILES | C1(=[O][In]2345([O]=C(O3)c3ccccc3c3c(C6=[O][In]789(O6)([O]=C(O7)c6ccccc6c6c(C(=[O]4)O5)cccc6)([n]4ccccc4c4[n]9cccc4)[O]=C(O8)c4ccccc4c4ccccc4C(=O)O)cccc3)([n]3ccccc3c3[n]2cccc3)O1)c1c(c2ccccc2C(=O)O)cccc1.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 | 9.9495 ± 0.0006 Å |
| b | 13.0898 ± 0.0008 Å |
| c | 13.2297 ± 0.0008 Å |
| α | 82.543 ± 0.001° |
| β | 85.472 ± 0.001° |
| γ | 80.571 ± 0.001° |
| Cell volume | 1682.41 ± 0.18 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 | 0.061 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.086 |
| Weighted residual factors for all reflections included in the refinement | 0.0922 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
7206245.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206245.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206245.cif |
| 23582 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206242, 7206243, 7206244, 7206245, 7206246 via cif-deposit CGI script. |
7206245.cif |
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