Information card for entry 7037463

Structure parameters

• Formula: C29 H19 N3 O2 Zn
• Calculated formula: C29 H19 N3 O2 Zn
• SMILES: [Zn]123([n]4c(c5c(O2)cccc5)ccc2c4c4[n]1c(ccc4cc2)c1ccccc1O3)[n]1ccccc1
• 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: 16.9326 ± 0.0002 Å
• b: 10.5984 ± 0.0001 Å
• c: 25.6239 ± 0.0004 Å
• α: 90°
• β: 99.4547 ± 0.0006°
• γ: 90°
• Cell volume: 4535.96 ± 0.1 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0488
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No