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Information card for entry 4102806
Preview
| Coordinates | 4102806.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C85 H58 Fe N10 O8 |
|---|---|
| Calculated formula | C85 H58 Fe N10 O8 |
| SMILES | [Fe]12345n6c7=C8c9[n]1c(=C(c1n2c(cc1)C1=c2[n]3c(cc2)C(=c6cc7)c2ccccc2NC(=O)c2cc(ccc2)CN(Cc2cc(C(=O)Nc3c1cccc3)ccc2)Cc1ccc[n]5c1)c1ccccc1NC(=O)c1cccc(c1)CC(Cc1cccc(C(=O)Nc2c8cccc2)c1)(C(=O)[O-])C(=O)O4)cc9 |
| Title of publication | Characterization of a Six-Coordinate Ferrous High-Spin Heme with Both Intramolecular Axial Carboxylic Acid and Pyridine |
| Authors of publication | Ismail Hijazi; Thierry Roisnel; Pascale Even-Hernandez; Eric Furet; Jean-François Halet; Olivier Cador; Bernard Boitrel |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 10652 - 10653 |
| a | 50.7473 ± 0.0015 Å |
| b | 50.7473 Å |
| c | 21.4124 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 47755 ± 2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.1452 |
| Residual factor for significantly intense reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.1466 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.769 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178774 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/28. |
4102806.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102806.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102806.cif |
| 25725 | 2011-09-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4102806 via cif-deposit CGI script. |
4102806.cif |
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