Information card for entry 7040776

Structure parameters

• Formula: C29 H27 Cl Cu N14 O4
• 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 ų
• 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