Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019128
Preview
| Coordinates | 2019128.cif |
|---|---|
| Structure factors | 2019128.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis(pyridine-3-carboxylato)[tetrakis(4-iodophenyl)porphyrinato]tin(IV) dimethylformamide sesquisolvate |
|---|---|
| Formula | C60.5 H42.5 I4 N7.5 O5.5 Sn |
| Calculated formula | C56 H32 I4 N6 O4 Sn |
| SMILES | C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Sn]([n]45)(n67)(n23)(OC(=O)c1cnccc1)OC(=O)c1cnccc1)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I)c1ccc(cc1)I |
| 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 | 14.0594 ± 0.0003 Å |
| b | 17.1924 ± 0.0003 Å |
| c | 11.474 ± 0.0002 Å |
| α | 90° |
| β | 98.146 ± 0.0007° |
| γ | 90° |
| Cell volume | 2745.45 ± 0.09 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 | 0.0565 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| 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. |
2019128.cif 2019128.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. |
2019128.cif 2019128.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2019128.cif 2019128.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2019128.cif 2019128.hkl |
| 88609 | 2013-10-02 | cif/ Adding structures of 2019128, 2019129 via cif-deposit CGI script. |
2019128.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.