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Information card for entry 1502713
Preview
| Coordinates | 1502713.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | gamma-(meso-Tetrakis(4-chlorophenyl)porphinato) manganese(III) Tetracyanoethenide |
|---|---|
| Formula | C50 H24 Cl4 Mn N8 |
| Calculated formula | C50 H24 Cl4 Mn N8 |
| SMILES | [Mn]123([N]#CC(=C(C#N)C#N)C#N)(n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(C(=c4cc5)c1ccc(Cl)cc1)cc2)c1ccc(Cl)cc1)c1ccc(Cl)cc1)cc6)c1ccc(Cl)cc1)[N]#CC(=C(C#N)C#[N][Mn]123n4c5=C(c6[n]3c(=C(c3n2c(cc3)C(=c2[n]1c(C(=c4cc5)c1ccc(Cl)cc1)cc2)c1ccc(Cl)cc1)c1ccc(Cl)cc1)cc6)c1ccc(Cl)cc1)C#N |
| Title of publication | Structures and Magnetostructural Correlation of Two Desolvated Polymorphs of Ferrimagneticmeso-Tetrakis(4-chlorophenyl)porphinatomanganese(III) Tetracyanoethenide, [MnTClPP]+[TCNE]•−† |
| Authors of publication | Her, Jae-Hyuk; Stephens, Peter W.; Bagnato, Joshua D.; Miller, Joel S. |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 48 |
| Pages of publication | 20614 |
| a | 9.5196 ± 0.00015 Å |
| b | 10.7091 ± 0.00019 Å |
| c | 22.28 ± 0.0004 Å |
| α | 90° |
| β | 92.8788 ± 0.0018° |
| γ | 90° |
| Cell volume | 2268.5 ± 0.07 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor R(I) for significantly intense reflections | 0.024 |
| Goodness-of-fit parameter for all reflections | 1.649 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.605917 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502713.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502713.cif |
| 36664 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502713 via cif-deposit CGI script. |
1502713.cif |
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