Information card for entry 7154116

Structure parameters

• Formula: C21 H16 Cl2 N4 Zn
• Calculated formula: C21 H16 Cl2 N4 Zn
• SMILES: [Zn]12(Cl)(Cl)[n]3ccccc3c3[n]1c(cc(c3)c1ccc(N)cc1)c1[n]2cccc1
• Title of publication: Transition metal ion induced hydrogelation by amino-terpyridine ligands.
• Authors of publication: Bhowmik, Sandip; Ghosh, Biswa Nath; Rissanen, Kari
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 44
• Pages of publication: 8836 - 8839
• a: 12.524 ± 0.0003 Å
• b: 9.51563 ± 0.00011 Å
• c: 16.6958 ± 0.0003 Å
• α: 90°
• β: 108.479 ± 0.0019°
• γ: 90°
• Cell volume: 1887.11 ± 0.06 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0295
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No