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Information card for entry 4101748
Preview
| Coordinates | 4101748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H54 Cl2 Fe2 N10 O11 |
|---|---|
| Calculated formula | C54 H54 Cl2 Fe2 N10 O11 |
| SMILES | [Fe]1234[O]5[Fe]67([O]=C(O1)c1ccccc1)[N](CC5C[N]2(Cc1[n]3c(n(c1)C)c1ccccc1)Cc1[n]4c(n(c1)C)c1ccccc1)(Cc1[n]6c(n(c1)C)c1ccccc1)Cc1[n]7c(n(c1)C)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Regioselective arene hydroxylation mediated by a (mu-peroxo)diiron(III) complex: a functional model for toluene monooxygenase. |
| Authors of publication | Yamashita, Mai; Furutachi, Hideki; Tosha, Takehiko; Fujinami, Shuhei; Saito, Wataru; Maeda, Yonezo; Takahashi, Kenji; Tanaka, Koji; Kitagawa, Teizo; Suzuki, Masatatsu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Journal issue | 1 |
| Pages of publication | 2 - 3 |
| a | 11.75 ± 0.0009 Å |
| b | 14.469 ± 0.001 Å |
| c | 17.551 ± 0.001 Å |
| α | 79.861 ± 0.008° |
| β | 67.12 ± 0.006° |
| γ | 82.632 ± 0.009° |
| Cell volume | 2700.3 ± 0.3 Å3 |
| Cell temperature | 123.2 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 significantly intense reflections | 0.0437 |
| Weighted residual factors for all reflections included in the refinement | 0.0565 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.436 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4101748.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4101748.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101748.cif |
| 22679 | 2011-07-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4101747, 4101748, 4101749, 4101750 via cif-deposit CGI script. |
4101748.cif |
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Users of the data should acknowledge the original authors of the
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