Information card for entry 7060264

Structure parameters

• Formula: C31 H47 Cl4.83 N6 O4 Zn2.91
• Calculated formula: C31 H47 Cl4.8298 N6 O4 Zn2.9149
• Title of publication: A combined experimental and theoretical rationalization of an unusual zinc(ii)-mediated conversion of 18-membered Schiff-base macrocycles to 18-membered imine‒amine macrocycles with imidazolidine side rings: an investigation of their bio-relevant catalytic activities
• Authors of publication: Chakraborty, Tonmoy; Mukherjee, Somali; Parveen, Rumana; Chandra, Arpita; Samanta, Debabrata; Das, Debasis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2550 - 2562
• a: 10.567 ± 0.004 Å
• b: 14.026 ± 0.006 Å
• c: 14.576 ± 0.007 Å
• α: 63.574 ± 0.009°
• β: 80.575 ± 0.009°
• γ: 85.045 ± 0.009°
• Cell volume: 1908.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.35 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: 0.057
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No