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Information card for entry 4121770
Preview
Coordinates | 4121770.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H53 Cl F3 N2 O4 P2 Re S |
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Calculated formula | C25 H53 Cl F3 N2 O4 P2 Re S |
SMILES | [Re]12(Cl)([P](CC[NH]1CC[P]2(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)#N.O1CCCC1.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Dinitrogen splitting and functionalization in the coordination sphere of rhenium. |
Authors of publication | Klopsch, Isabel; Finger, Markus; Würtele, Christian; Milde, Bastian; Werz, Daniel B.; Schneider, Sven |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 19 |
Pages of publication | 6881 - 6883 |
a | 11.322 ± 0.002 Å |
b | 12.875 ± 0.003 Å |
c | 24.184 ± 0.005 Å |
α | 90° |
β | 103.12 ± 0.03° |
γ | 90° |
Cell volume | 3433.3 ± 1.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 9 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.039 |
Residual factor for significantly intense reflections | 0.0236 |
Weighted residual factors for significantly intense reflections | 0.0465 |
Weighted residual factors for all reflections included in the refinement | 0.0532 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation wavelength | 0.56086 Å |
Diffraction radiation type | AgKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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