Information card for entry 4116137

Structure parameters

• Formula: C49 H51 N7 Ni2 O11 S2
• Calculated formula: C51 H52 N7 Ni2 O12 S2
• Title of publication: Interaction of Urea with a Hydroxide-Bridged Dinuclear Nickel Center: An Alternative Model for the Mechanism of Urease
• Authors of publication: Amy M. Barrios; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 9172 - 9177
• a: 13.52 ± 0.014 Å
• b: 12.434 ± 0.009 Å
• c: 31.21 ± 0.03 Å
• α: 90°
• β: 100.938 ± 0.011°
• γ: 90°
• Cell volume: 5151 ± 8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.874
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No