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Information card for entry 2023460
Preview
Coordinates | 2023460.cif |
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Original paper (by DOI) | HTML |
Chemical name | (4-Benzyl-1-ethyl-1,2,4-triazol-5-ylidene)[(1,2,5,6-η)-cycloocta-1,5-diene](triphenylphosphane)iridium(I) tetrafluoridoborate |
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Formula | C37 H40 B F4 Ir N3 P |
Calculated formula | C37 H40 B F4 Ir N3 P |
Title of publication | Syntheses and crystal structures of 4-benzyl-1-ethyl-1,2,4-triazolium bromide and its corresponding NHC complexes of rhodium and iridium. |
Authors of publication | Lerch, Timothy G.; Albert, Daniel R.; Gau, Michael; Rajaseelan, Edward |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2025 |
Journal volume | 81 |
Journal issue | Pt 4 |
Pages of publication | 350 - 357 |
a | 9.47197 ± 0.00015 Å |
b | 9.50712 ± 0.00015 Å |
c | 18.7104 ± 0.0003 Å |
α | 79.8203 ± 0.0014° |
β | 86.1222 ± 0.0013° |
γ | 89.3859 ± 0.0013° |
Cell volume | 1654.57 ± 0.05 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 7 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0298 |
Residual factor for significantly intense reflections | 0.0274 |
Weighted residual factors for significantly intense reflections | 0.061 |
Weighted residual factors for all reflections included in the refinement | 0.0617 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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299528 (current) | 2025-05-03 | cif/ Updating files of 2023458, 2023459, 2023460, 2023461 Original log message: Adding full bibliography for 2023458--2023461.cif. |
2023460.cif |
298641 | 2025-03-28 | cif/ Adding structures of 2023458, 2023459, 2023460, 2023461 via cif-deposit CGI script. |
2023460.cif |
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Users of the data should acknowledge the original authors of the
structural data.