Information card for entry 7022388

Structure parameters

• Formula: C20 H28 Cl2 Cu N10 O9
• Calculated formula: C20 H28 Cl2 Cu N10 O9
• SMILES: C(C)(C)(C)n1nc2c3cccc[n]3[Cu]3([n]4c(c5nn(C(C)(C)C)n[n]35)cccc4)([n]2n1)[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: 2-tert-Butyl-5-(2-pyridyl)-2H-tetrazole as a chelating ligand in the direct synthesis of novel Cu(II) and heterobimetallic Cu(II)/Mn(II) complexes.
• Authors of publication: Mosalkova, Anastasiya P.; Voitekhovich, Sergei V.; Lyakhov, Alexander S.; Ivashkevich, Ludmila S.; Lach, Jochen; Kersting, Berthold; Gaponik, Pavel N.; Ivashkevich, Oleg A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2985 - 2997
• a: 26.51 ± 0.002 Å
• b: 6.9403 ± 0.0006 Å
• c: 15.2164 ± 0.0013 Å
• α: 90°
• β: 95.384 ± 0.002°
• γ: 90°
• Cell volume: 2787.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No