Information card for entry 7019116

Structure parameters

• Formula: C42 H56 Cl N4 Zn
• Calculated formula: C42 H56 Cl N4 Zn
• SMILES: [C@@H]12N(CC[C@H]([NH]3[C@@H]4CCCC[C@H]4[N]4(CC[C@@H]([NH]([C@H]1CCCC2)[Zn@]34Cl)C)Cc1c2ccccc2ccc1)C)Cc1c2ccccc2ccc1.[C@H]12N(CC[C@@H]([NH]3[C@H]4CCCC[C@@H]4[N]4(CC[C@H]([NH]([C@@H]1CCCC2)[Zn@@]34Cl)C)Cc1c2ccccc2ccc1)C)Cc1c2ccccc2ccc1
• Title of publication: Zinc(ii) complexes of constrained antiviral macrocycles.
• Authors of publication: Ross, Allison; Choi, Jong-Ha; Hunter, Tina M.; Pannecouque, Christophe; Moggach, Stephen A.; Parsons, Simon; De Clercq, Erik; Sadler, Peter J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 21
• Pages of publication: 6408 - 6418
• a: 24.5797 ± 0.0011 Å
• b: 29.3304 ± 0.0012 Å
• c: 13.1572 ± 0.0006 Å
• α: 90°
• β: 95.597 ± 0.003°
• γ: 90°
• Cell volume: 9440.2 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections: 0.2018
• Weighted residual factors for significantly intense reflections: 0.172
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9423
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No