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Information card for entry 4078457
Preview
Coordinates | 4078457.cif |
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Original paper (by DOI) | HTML |
Formula | C26 H31 Ir N2 O4 |
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Calculated formula | C26 H31 Ir N2 O4 |
SMILES | c12c3c(cc(c1C1=[N](C(CO1)(C)C)[Ir]12(c2ccccc2)([N]2=C3OCC2(C)C)[O]=C(C)O1)C)C |
Title of publication | Intermolecular C‒H Bond Activation of Alkanes and Arenes by NCN Pincer Iridium(III) Acetate Complexes Containing Bis(oxazolinyl)phenyl Ligands |
Authors of publication | Ito, Jun-ichi; Kaneda, Tomoko; Nishiyama, Hisao |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 12 |
Pages of publication | 4442 |
a | 8.975 ± 0.002 Å |
b | 9.26 ± 0.002 Å |
c | 14.926 ± 0.004 Å |
α | 89.078 ± 0.005° |
β | 74.752 ± 0.004° |
γ | 78.249 ± 0.005° |
Cell volume | 1170.8 ± 0.5 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.0319 |
Residual factor for significantly intense reflections | 0.0311 |
Weighted residual factors for significantly intense reflections | 0.0792 |
Weighted residual factors for all reflections included in the refinement | 0.0797 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4078457.html
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