Information card for entry 4034178

Structure parameters

• Formula: C230 H280 N48 O58 S7
• Calculated formula: C230 H280 N48 O58 S7
• 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: 48.205 ± 0.01 Å
• b: 10.714 ± 0.002 Å
• c: 23.955 ± 0.005 Å
• α: 90°
• β: 117.53 ± 0.03°
• γ: 90°
• Cell volume: 10971 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0905
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.80246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No