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Information card for entry 4087913
Preview
Coordinates | 4087913.cif |
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Original paper (by DOI) | HTML |
Formula | C31 H35 Cl2 Ir N2 |
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Calculated formula | C31 H35 Cl2 Ir N2 |
SMILES | [Ir]12345(N(c6c(N1c1ccccc1)cc(c(c6)C)C)c1ccccc1)[c]1([c]2([c]3([c]4(C)[c]51C)C)C)C.ClCCl |
Title of publication | Redox Activity and Bond Activation in Iridium‒Diamidobenzene Complexes: A Combined Structural, (Spectro)electrochemical, and DFT Investigation |
Authors of publication | van der Meer, Margarethe; Manck, Sinja; Sobottka, Sebastian; Plebst, Sebastian; Sarkar, Biprajit |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 22 |
Pages of publication | 5393 |
a | 14.805 ± 0.003 Å |
b | 10.047 ± 0.002 Å |
c | 19.517 ± 0.004 Å |
α | 90° |
β | 105.926 ± 0.007° |
γ | 90° |
Cell volume | 2791.6 ± 1 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0416 |
Residual factor for significantly intense reflections | 0.0277 |
Weighted residual factors for significantly intense reflections | 0.0648 |
Weighted residual factors for all reflections included in the refinement | 0.0697 |
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 |
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