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Information card for entry 4513838
Preview
Coordinates | 4513838.cif |
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Original paper (by DOI) | HTML |
Formula | C23 H25 I Ir N3 |
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Calculated formula | C23 H25 I Ir N3 |
SMILES | c1cccc2c1n1c(c3cc[n+](cc3[Ir]34561([c]1([c]6([c]5([c]4([c]31C)C)C)C)C)I)C)n2 |
Title of publication | Molecular Coordination-Switch in a New Role: Controlling Highly Selective Catalytic Hydrogenation with Switchability Function |
Authors of publication | Semwal, Shrivats; Choudhury, Joyanta |
Journal of publication | ACS Catalysis |
Year of publication | 2016 |
Journal volume | 6 |
Journal issue | 4 |
Pages of publication | 2424 |
a | 9.2675 ± 0.0002 Å |
b | 10.21 ± 0.0002 Å |
c | 12.0027 ± 0.0003 Å |
α | 79.971 ± 0.001° |
β | 78.553 ± 0.001° |
γ | 83.299 ± 0.001° |
Cell volume | 1092.13 ± 0.04 Å3 |
Cell temperature | 160 ± 2 K |
Ambient diffraction temperature | 160 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0234 |
Residual factor for significantly intense reflections | 0.0212 |
Weighted residual factors for significantly intense reflections | 0.0501 |
Weighted residual factors for all reflections included in the refinement | 0.0512 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
181412 (current) | 2016-04-04 | cif/ Updating files of 4513837, 4513838 Original log message: Adding full bibliography for 4513837--4513838.cif. |
4513838.cif |
178099 | 2016-03-11 | cif/ Adding structures of 4513837, 4513838 via cif-deposit CGI script. |
4513838.cif |
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Users of the data should acknowledge the original authors of the
structural data.