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Information card for entry 4123603
Preview
| Coordinates | 4123603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C201 H132 B2 Cu2 F40 Fe2 N16 O10 |
|---|---|
| Calculated formula | C201 H132 B2 Cu2 F40 Fe2 N16 O10 |
| Title of publication | Nitrogen Oxide Atom-Transfer Redox Chemistry; Mechanism of NO(g) to Nitrite Conversion Utilizing μ-oxo Heme-Fe(III)-O-Cu(II)(L) Constructs. |
| Authors of publication | Hematian, Shabnam; Kenkel, Isabell; Shubina, Tatyana E.; Dürr, Maximilian; Liu, Jeffrey J.; Siegler, Maxime A.; Ivanovic-Burmazovic, Ivana; Karlin, Kenneth D. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 20 |
| Pages of publication | 6602 - 6615 |
| a | 13.4443 ± 0.0002 Å |
| b | 16.3732 ± 0.0002 Å |
| c | 25.7041 ± 0.0004 Å |
| α | 91.53 ± 0.0012° |
| β | 97.5727 ± 0.0014° |
| γ | 112.095 ± 0.0015° |
| Cell volume | 5178.94 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123603.cif |
| 138214 | 2015-06-05 | cif/ Updating files of 4123603, 4123604, 4123605 Original log message: Adding full bibliography for 4123603--4123605.cif. |
4123603.cif |
| 136529 | 2015-05-15 | cif/ Adding structures of 4123603 via cif-deposit CGI script. |
4123603.cif |
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