Information card for entry 1560236

Structure parameters

• Formula: C32 H43 Ba N6 O11 S2
• Calculated formula: C32 H43 Ba N6 O11 S2
• Title of publication: Towards the stable chelation of radium for biomedical applications with an 18-membered macrocyclic ligand
• Authors of publication: Abou, Diane S.; Thiele, Nikki A.; Gutsche, Nicholas T.; Villmer, Alexandria; Zhang, Hanwen; Woods, Joshua J.; Baidoo, Kwamena E.; Escorcia, Freddy E.; Wilson, Justin J.; Thorek, Daniel L. J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3733 - 3742
• a: 17.6827 ± 0.0001 Å
• b: 10.4422 ± 0.0001 Å
• c: 22.5408 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4162.08 ± 0.06 ų
• Cell temperature: 99.97 ± 0.13 K
• Ambient diffraction temperature: 99.97 ± 0.13 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No