Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4313289
Preview
| Coordinates | 4313289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H56 Cl2 F3 Fe N6 O7 S |
|---|---|
| Calculated formula | C58 H58 Cl2 F3 Fe N6 O7 S1.2 |
| Title of publication | Electronic Structure of Iron Chlorins: Characterization of Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(III)triflate and Bis(l-valine methyl ester)(meso-tetraphenylchlorin)iron(II) |
| Authors of publication | Gérard Simonneaux; Marwan Kobeissi; Loîc Toupet |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 1644 - 1651 |
| a | 11.076 ± 0.0004 Å |
| b | 11.388 ± 0.0004 Å |
| c | 12.713 ± 0.0007 Å |
| α | 105.19 ± 0.002° |
| β | 96.51 ± 0.002° |
| γ | 113.19 ± 0.002° |
| Cell volume | 1379.44 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4313289.cif |
| 179188 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/32. |
4313289.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313289.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313289.cif |
| 6358 | 2011-01-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4313289 via cif-deposit CGI script. |
4313289.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.