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Information card for entry 4086417
Preview
Coordinates | 4086417.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H54 F6 Ni O2 P3 Ru S2 |
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Calculated formula | C44 H54 F6 Ni O2 P3 Ru S2 |
SMILES | [Ru]12345([S]6[Ni]78([P](c9ccccc9)(CC[P]7(c7ccccc7)c7ccccc7)c7ccccc7)[S]1CC[O]8CC6)([c]1([c]3([c]2([c]5([c]41C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-].C(CCCC)C |
Title of publication | Thiolate-Bridged Nickel‒Iron and Nickel‒Ruthenium Complexes Relevant to the CO-Inhibited State of [NiFe]-Hydrogenase |
Authors of publication | Sun, Puhua; Yang, Dawei; Li, Ying; Zhang, Yahui; Su, Linan; Wang, Baomin; Qu, Jingping |
Journal of publication | Organometallics |
Year of publication | 2016 |
Journal volume | 35 |
Journal issue | 5 |
Pages of publication | 751 |
a | 16.7547 ± 0.0007 Å |
b | 16.804 ± 0.0007 Å |
c | 33.4582 ± 0.0014 Å |
α | 90° |
β | 93.988 ± 0.002° |
γ | 90° |
Cell volume | 9397.2 ± 0.7 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 8 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0551 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for significantly intense reflections | 0.1099 |
Weighted residual factors for all reflections included in the refinement | 0.1146 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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