Information card for entry 7715428

Structure parameters

• Formula: C10 H27 Cl N4 O7 Zn
• Calculated formula: C10 H27 Cl N4 O7 Zn
• SMILES: [Zn]123([N](C)(CC[N]3(C)CC[N]2(C)C)C)(ON=[O]1)[OH]C.Cl(=O)(=O)(=O)[O-]
• 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: 9.6272 ± 0.0004 Å
• b: 11.9853 ± 0.0004 Å
• c: 15.4192 ± 0.0006 Å
• α: 90°
• β: 100.446 ± 0.001°
• γ: 90°
• Cell volume: 1749.66 ± 0.12 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: 0.0227
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No