Information card for entry 7718384

Structure parameters

• Formula: C9 H13 Cl2 Cu N5 O4
• Calculated formula: C9 H13 Cl2 Cu N5 O4
• Title of publication: Influence of imidazole functionalization on the properties of small molecule models of the LPMO active site.
• Authors of publication: Gilbert, Ugo; Mu, Xiao; Lam, Yan Yu Sarah; De Leener, Gaël; Schoenauen, Martin; Bottin, Maëlle; Robeyns, Koen; Luhmer, Michel; Robiette, Raphaël; Singleton, Michael L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 6174 - 6187
• a: 6.3467 ± 0.0008 Å
• b: 17.642 ± 0.002 Å
• c: 13.4662 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1507.8 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No