Information card for entry 4350602

Structure parameters

• Common name: 06131
• Formula: C41 H61 Cl N2 O3 Zn
• Calculated formula: C41 H61 Cl N2 O3 Zn
• Title of publication: Self-assembly of the 2-His-1-carboxylate facial triad in mononuclear iron(II) and zinc(II) models of metalloenzyme active sites.
• Authors of publication: Friese, Seth J.; Kucera, Benjamin E.; Que, Jr, Lawrence; Tolman, William B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8003 - 8005
• a: 19.1199 ± 0.0019 Å
• b: 11.9913 ± 0.0012 Å
• c: 18.1227 ± 0.0018 Å
• α: 90°
• β: 108.518 ± 0.001°
• γ: 90°
• Cell volume: 3939.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0943
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No