Information card for entry 7060265

Structure parameters

• Formula: C31 H47 Br4.89 N6 O4 Zn2.95
• Calculated formula: C31 H47 Br4.89 N6 O4 Zn2.945
• 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: 10.728 ± 0.006 Å
• b: 14.28 ± 0.007 Å
• c: 14.804 ± 0.007 Å
• α: 63.783 ± 0.009°
• β: 81.07 ± 0.009°
• γ: 84.834 ± 0.009°
• Cell volume: 2009.4 ± 1.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 295.77 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: 0.0891
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No