Information card for entry 7025047

Structure parameters

• Common name: aja0715
• Formula: C31 H22 Cl2 N6 O9 Zn
• Calculated formula: C31 H22 Cl2 N6 O9 Zn
• SMILES: C12(c3cccc4c5cccc[n]5[Zn]56([n]34)([n]3c1cccc3c1cccc[n]51)[n]1c2cccc1c1cccc[n]61)O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: A novel bipyridine-based hexadentate tripodal framework with a strong preference for trigonal prismatic co-ordination geometries.
• Authors of publication: Knight, James C.; Alvarez, Santiago; Amoroso, Angelo J.; Edwards, Peter G.; Singh, Neha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 16
• Pages of publication: 3870 - 3883
• a: 11.1983 ± 0.0003 Å
• b: 13.3434 ± 0.0003 Å
• c: 20.7361 ± 0.0006 Å
• α: 90°
• β: 95.747 ± 0.001°
• γ: 90°
• Cell volume: 3082.88 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1141
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No