Information card for entry 7012829

Structure parameters

• Formula: C49 H50 B Cl N6 O Zn
• Calculated formula: C49 H50 B Cl N6 O Zn
• SMILES: [Zn]123(Cl)[N](Cc4[n]1c(ccc4)NC(=O)C(C)(C)C)(Cc1[n]2cccc1)Cc1cccc[n]31.N#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Internal hydrogen bonding and amide co-ordination in zinc(II) complexes of a tripodal N4 ligand: structural, spectroscopic and reactivity studies
• Authors of publication: Juan C. Mareque Rivas; Rafael Torres Martín de Rosales; Simon Parsons
• Journal of publication: Dalton Trans.
• Year of publication: 2003
• Journal issue: 11
• Pages of publication: 2156 - 2163
• a: 10.295 ± 0.003 Å
• b: 14.243 ± 0.004 Å
• c: 15.328 ± 0.004 Å
• α: 73.973 ± 0.005°
• β: 86.034 ± 0.005°
• γ: 84.577 ± 0.005°
• Cell volume: 2148.4 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No