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Information card for entry 7241052
Preview
Coordinates | 7241052.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C16 H7 Fe2 N O8 S2 |
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Calculated formula | C16 H7 Fe2 N O8 S2 |
SMILES | [Fe]12([Fe]3([S]1[C@H]1[C@@H]([S]23)C(=O)N(C1=O)c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
Title of publication | Revisiting the photochemical synthesis of [FeFe]-hydrogenase mimics: reaction optimization, mechanistic study and electrochemical behaviour |
Authors of publication | Aguado, Sergio; Casarrubios, Luis; Ramírez de Arellano, Carmen; Sierra, Miguel A. |
Journal of publication | RSC Advances |
Year of publication | 2020 |
Journal volume | 10 |
Journal issue | 50 |
Pages of publication | 29855 - 29867 |
a | 13.23734 ± 0.00018 Å |
b | 7.41493 ± 0.0001 Å |
c | 18.8284 ± 0.0002 Å |
α | 90° |
β | 92.6332 ± 0.0012° |
γ | 90° |
Cell volume | 1846.13 ± 0.04 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0354 |
Residual factor for significantly intense reflections | 0.027 |
Weighted residual factors for significantly intense reflections | 0.0573 |
Weighted residual factors for all reflections included in the refinement | 0.061 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
258070 (current) | 2020-10-06 | cif/ Updating files of 7241052 Original log message: Adding full bibliography for 7241052.cif. |
7241052.cif |
255292 | 2020-08-13 | cif/ Adding structures of 7241052 via cif-deposit CGI script. |
7241052.cif |
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Users of the data should acknowledge the original authors of the
structural data.