Information card for entry 4337781

Structure parameters

• Formula: C27 H25 Cl5 N6 O3 Zn
• Calculated formula: C27 H25 Cl5 N6 O3 Zn
• SMILES: [Zn]12(Cl)(Cl)[N](Cc3c(cccc3)NC(=O)Nc3cccc(c3)N(=O)=O)(Cc3cccc[n]13)Cc1cccc[n]21.C(Cl)(Cl)Cl
• Title of publication: Cooperative Anion Recognition in Copper(II) and Zinc(II) Complexes with a Ditopic Tripodal Ligand Containing a Urea Group.
• Authors of publication: Carreira-Barral, Israel; Rodríguez-Blas, Teresa; Platas-Iglesias, Carlos; de Blas, Andrés; Esteban-Gómez, David
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2554 - 2568
• a: 9.0531 ± 0.0004 Å
• b: 12.3579 ± 0.0006 Å
• c: 15.7312 ± 0.0008 Å
• α: 91.82 ± 0.003°
• β: 99.113 ± 0.003°
• γ: 106.04 ± 0.003°
• Cell volume: 1664.8 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1544
• Weighted residual factors for all reflections included in the refinement: 0.1658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No