Information card for entry 4034177

Structure parameters

• Formula: C121.8 H145 Cl6.6 N24 O19.8 S3.8
• Calculated formula: C121.8 H145 Cl6.6 N24 O19.8 S3.8
• Title of publication: Conformational Selection in Anion Recognition: cGMP-Selective Binding by a Naphthalimide-Functionalized Amido-Amine Macrocycle.
• Authors of publication: Oshchepkov, Aleksandr S.; Shumilova, Tatiana A.; Zerson, Mario; Magerle, Robert; Khrustalev, Victor N.; Kataev, Evgeny A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 14
• Pages of publication: 9034 - 9043
• a: 13.58 ± 0.003 Å
• b: 15.99 ± 0.003 Å
• c: 16.32 ± 0.003 Å
• α: 75.75 ± 0.03°
• β: 83.99 ± 0.03°
• γ: 65.84 ± 0.03°
• Cell volume: 3133.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0983
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1689
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No