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Information card for entry 4119524
Preview
| Coordinates | 4119524.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C84 H78 B2 Fe2 N8 O5 |
|---|---|
| Calculated formula | C84 H78 B2 Fe2 N8 O5 |
| SMILES | [Fe]1234([O]5[Fe]67([O]=C(O1)CC)([n]1ccccc1C[N]7(Cc1cccc[n]61)Cc1cc(cc(C[N]4(Cc4cccc[n]24)Cc2cccc[n]32)c51)C)N=O)N=O.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | The Functional Model Complex [Fe2(BPMP)(OPr)(NO)2](BPh4)2 Provides Insight into the Mechanism of Flavodiiron NO Reductases |
| Authors of publication | Sheng Zheng; Timothy C. Berto; Eric W. Dahl; Melissa B. Hoffman; Amy L. Speelman; Nicolai Lehnert |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 4902 - 4905 |
| a | 12.8677 ± 0.0002 Å |
| b | 14.693 ± 0.0003 Å |
| c | 20.5146 ± 0.0014 Å |
| α | 102.498 ± 0.007° |
| β | 105.29 ± 0.007° |
| γ | 98.781 ± 0.007° |
| Cell volume | 3560.9 ± 0.3 Å3 |
| Cell temperature | 85 ± 2 K |
| Ambient diffraction temperature | 85 ± 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for significantly intense reflections | 0.1504 |
| Weighted residual factors for all reflections included in the refinement | 0.155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119524.cif |
| 178966 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95. |
4119524.cif |
| 103682 | 2014-03-06 | cif/ Adding structures of 4119524 via cif-deposit CGI script. |
4119524.cif |
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Users of the data should acknowledge the original authors of the
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