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Information card for entry 7040776
Preview
Coordinates | 7040776.cif |
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Original paper (by DOI) | HTML |
Formula | C29 H27 Cl Cu N14 O4 |
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Calculated formula | C29 H27 Cl Cu N14 O4 |
SMILES | [Cu]123([N](Cc4[n]3nn(c4)c3ccccc3)(Cc3cn(n[n]23)c2ccccc2)Cc2[n]1nn(c2)c1ccccc1)N=N#N.Cl(=O)(=O)(=O)[O-].CC#N |
Title of publication | Structural snapshots in the copper(ii) induced azide-nitrile cycloaddition: effects of peripheral ligand substituents on the formation of unsupported μ1,1-azido vs.μ1,4-tetrazolato bridged complexes. |
Authors of publication | Sommer, Michael G.; Rechkemmer, Yvonne; Suntrup, Lisa; Hohloch, Stephan; van der Meer, Margarethe; van Slageren, Joris; Sarkar, Biprajit |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 44 |
Pages of publication | 17770 - 17781 |
a | 7.762 ± 0.003 Å |
b | 9.934 ± 0.004 Å |
c | 21.094 ± 0.007 Å |
α | 81.671 ± 0.007° |
β | 80.955 ± 0.007° |
γ | 87.227 ± 0.007° |
Cell volume | 1588.8 ± 1 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1058 |
Residual factor for significantly intense reflections | 0.0555 |
Weighted residual factors for significantly intense reflections | 0.117 |
Weighted residual factors for all reflections included in the refinement | 0.1412 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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