Information card for entry 7037464

Structure parameters

• Formula: C50 H28 Cl F3 N4 O6 Zn3
• Calculated formula: C50 H28 Cl F3 N4 O6 Zn3
• SMILES: [Zn]123([n]4c5c6c([O]2[Zn]2([O]7[Zn]89([n]%10c(c%11c7cccc%11)ccc7c%10c%10[n]8c(ccc%10cc7)c7ccccc7[O]29)[O]3c2c(c3[n]1c1c4c(cc5)ccc1cc3)cccc2)Cl)cccc6)OC(=O)C(F)(F)F
• Title of publication: Carbonic anhydrase mimics for enhanced CO2 absorption in an amine-based capture solvent.
• Authors of publication: Kelsey, Rachael A.; Miller, David A.; Parkin, Sean R.; Liu, Kun; Remias, Joe E.; Yang, Yue; Lightstone, Felice C.; Liu, Kunlei; Lippert, Cameron A.; Odom, Susan A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 324 - 333
• a: 30.684 ± 0.0005 Å
• b: 19.1772 ± 0.0003 Å
• c: 19.8222 ± 0.0003 Å
• α: 90°
• β: 127.333 ± 0.001°
• γ: 90°
• Cell volume: 9274.4 ± 0.3 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 7
• 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: 0.055
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No