Information card for entry 7715429

Structure parameters

• Formula: C68 H90 B2 N7.75 O3.25 Zn2
• Calculated formula: C68 H90 B2 N7.75 O3.25 Zn2
• Title of publication: Exploring the carbonic anhydrase-mimetic [(PMDTA)₂ZnII2(OH^-)₂]²⁺ for nitric oxide monooxygenation.
• Authors of publication: Das, Sandip; Kumar, Pankaj
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 6173 - 6177
• a: 13.7304 ± 0.0006 Å
• b: 18.0171 ± 0.0007 Å
• c: 26.2207 ± 0.0011 Å
• α: 90°
• β: 95.764 ± 0.002°
• γ: 90°
• Cell volume: 6453.7 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No