Information card for entry 7032538

Structure parameters

• Common name: 1,3-bis(3,5-dimethyl-1H-pyrazol-4-yl)benzene
• Formula: C17 H22 N4 O
• Calculated formula: C17 H22 N4 O
• Title of publication: Coordination frameworks assembled from Cu(II) ions and H2-1,3-bdpb ligands: X-ray and magneto structural investigations, and catalytic activity in the aerobic oxidation of tetralin.
• Authors of publication: Grzywa, Maciej; Geßner, Christof; Bredenkötter, Björn; Denysenko, Dmytro; van Leusen, Jan; Kögerler, Paul; Klemm, Elias; Volkmer, Dirk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 44
• Pages of publication: 16846 - 16856
• a: 4.7416 ± 0.0003 Å
• b: 12.1325 ± 0.0007 Å
• c: 14.0001 ± 0.0008 Å
• α: 90°
• β: 95.107 ± 0.002°
• γ: 90°
• Cell volume: 802.19 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No