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Information card for entry 7020299
Preview
Coordinates | 7020299.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H34 B10 Fe2 O4 P2 S2 |
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Calculated formula | C36 H34 B10 Fe2 O4 P2 S2 |
SMILES | [Fe]12([Fe]34([P](c5ccccc5)(c5ccccc5)[C]5678[C]9%10%11([P]3(c3ccccc3)c3ccccc3)[BH]3%125[BH]5%139[BH]9%14%10[BH]%106%11[BH]6%117[BH]783[BH]3%125[BH]5%139[BH]%14%106[BH]%11735)([S]1c1ccccc1[S]24)C#[O])(C#[O])(C#[O])C#[O] |
Title of publication | Mixed-valence [Fe(I)Fe(II)] hydrogenase active site model complexes stabilized by a bidentate carborane bis-phosphine ligand. |
Authors of publication | Karnahl, Michael; Tschierlei, Stefanie; Erdem, Özlen F; Pullen, Sonja; Santoni, Marie-Pierre; Reijerse, Edward J.; Lubitz, Wolfgang; Ott, Sascha |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2012 |
Journal volume | 41 |
Journal issue | 40 |
Pages of publication | 12468 - 12477 |
a | 11.7275 ± 0.0012 Å |
b | 16.8802 ± 0.0018 Å |
c | 20.134 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3985.8 ± 0.7 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.1064 |
Residual factor for significantly intense reflections | 0.0497 |
Weighted residual factors for significantly intense reflections | 0.0945 |
Weighted residual factors for all reflections included in the refinement | 0.1056 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.775 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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