Information card for entry 7036049

Structure parameters

• Formula: C27 H30 Cl5 N3 O0 Zn
• Calculated formula: C27 H30 Cl5 N3 Zn
• SMILES: [NH2+](Cc1cc(cc(c1)C[NH2+]c1ccccc1)C[NH2+]c1ccccc1)c1ccccc1.[Zn](Cl)(Cl)([Cl-])[Cl-].[Cl-]
• Title of publication: Insights into the formation of chiral second sphere coordination complexes with aromatic tris amines: combined single crystal X-ray crystallography and molecular modeling analyses.
• Authors of publication: Yu, Hong-Cui; Li, Lei; Gao, Ji; Tong, Jian; Zheng, Wenxu; Cametti, Massimo; Famulari, Antonino; Meille, Stefano Valdo; Guo, Fang; Martí-Rujas, Javier
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 36
• Pages of publication: 15960 - 15965
• a: 10.428 ± 0.008 Å
• b: 11.382 ± 0.008 Å
• c: 14.421 ± 0.011 Å
• α: 86.257 ± 0.008°
• β: 74.387 ± 0.007°
• γ: 62.935 ± 0.007°
• Cell volume: 1464.7 ± 1.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No