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Information card for entry 4309086
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| Coordinates | 4309086.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5,10,15,20-tetra(phenylethynyl)porphyrin dication |
|---|---|
| Formula | C61.73 H35.27 Cl0.54 F14.2 N4 O9.46 |
| Calculated formula | C61.732 H35.268 Cl0.536 F14.196 N4 O9.464 |
| Title of publication | 1H NMR Investigation of High-Spin and Low-Spin Iron(III)meso-Ethynylporphyrins |
| Authors of publication | Anna Berlicka; Lechosław Latos-Grażyński; Tadeusz Lis |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 4522 - 4533 |
| a | 10.454 ± 0.002 Å |
| b | 14.45 ± 0.004 Å |
| c | 20.164 ± 0.004 Å |
| α | 95.81 ± 0.03° |
| β | 97.36 ± 0.03° |
| γ | 110.75 ± 0.03° |
| Cell volume | 2789.4 ± 1.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0891 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.1468 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4309086.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4309086.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309086.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309086.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309086.cif |
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Users of the data should acknowledge the original authors of the
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