Information card for entry 7022385

Structure parameters

• Formula: C10 H13 N5
• Calculated formula: C10 H13 N5
• SMILES: n1n(nnc1c1ncccc1)C(C)(C)C
• 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: 9.8402 ± 0.0006 Å
• b: 10.5972 ± 0.0006 Å
• c: 11.2157 ± 0.0007 Å
• α: 90°
• β: 116.814 ± 0.001°
• γ: 90°
• Cell volume: 1043.8 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No