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Information card for entry 2019129
Preview
| Coordinates | 2019129.cif |
|---|---|
| Structure factors | 2019129.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(pyrimidine-5-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) dimethylformamide sesquisolvate |
|---|---|
| Formula | C58.5 H40.5 I4 N9.5 O5.5 Sn |
| Calculated formula | C54 H30 I4 N8 O4 Sn |
| SMILES | [Sn]123([n]4c5=C(c6ccc(C(=c7ccc(C(=c8ccc(=C(c4cc5)c4ccc(cc4)I)n38)c3ccc(cc3)I)[n]17)c1ccc(cc1)I)n26)c1ccc(cc1)I)(OC(=O)c1cncnc1)OC(=O)c1cncnc1 |
| Title of publication | Intermolecular iodine‒iodine interactions in bis(pyridine-3-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) and bis(pyrimidine-5-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) |
| Authors of publication | Titi, Hatem M.; Patra, Ranjan; Goldberg, Israel |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | 1013 - 1016 |
| a | 14.0712 ± 0.0002 Å |
| b | 17.2283 ± 0.0003 Å |
| c | 11.3198 ± 0.0002 Å |
| α | 90° |
| β | 98.742 ± 0.001° |
| γ | 90° |
| Cell volume | 2712.3 ± 0.08 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0657 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180860 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/91. |
2019129.cif 2019129.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019129.cif 2019129.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019129.cif 2019129.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019129.cif 2019129.hkl |
| 88609 | 2013-10-02 | cif/ Adding structures of 2019128, 2019129 via cif-deposit CGI script. |
2019129.cif |
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Users of the data should acknowledge the original authors of the
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