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Information card for entry 1550754
Preview
Coordinates | 1550754.cif |
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Original paper (by DOI) | HTML |
Formula | C42 H49 Cl2 Ir N4 O5 |
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Calculated formula | C42 H49 Cl2 Ir N4 O5 |
SMILES | C1(=[Ir]23(OC(=O)O3)([N](=C(C(=O)O2)C)CCc2ccccc2)[NH2]CCc2ccccc2)N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.C(Cl)Cl |
Title of publication | Using coligands to gain mechanistic insight into iridium complexes hyperpolarized with para-hydrogen |
Authors of publication | Tickner, Ben; John, Richard O.; Roy, Soumya Singha; Hart, Sam; Whitwood, Adrian Charles; Duckett, Simon B. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 14.0857 ± 0.0001 Å |
b | 11.9965 ± 0.0001 Å |
c | 24.9643 ± 0.0002 Å |
α | 90° |
β | 97.675 ± 0.001° |
γ | 90° |
Cell volume | 4180.65 ± 0.06 Å3 |
Cell temperature | 109.95 ± 0.1 K |
Ambient diffraction temperature | 109.95 ± 0.1 K |
Number of distinct elements | 6 |
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 | 0.0289 |
Residual factor for significantly intense reflections | 0.0219 |
Weighted residual factors for significantly intense reflections | 0.0437 |
Weighted residual factors for all reflections included in the refinement | 0.0465 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
Diffraction radiation probe | x-ray |
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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214196 (current) | 2019-03-20 | cif/ Adding structures of 1550754 via cif-deposit CGI script. |
1550754.cif |
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