Information card for entry 7004393

Structure parameters

• Formula: C36 H54 N12 Zn3
• Calculated formula: C36 H54 N12 Zn3
• Title of publication: A structural, theoretical and coordinative evaluation of the bicyclic guanidinate derived from 1,4,6-triazabicyclo[3.3.0]oct-4-ene
• Authors of publication: Khalaf, Majid S.; Coles, Martyn P.; Hitchcock, Peter B.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 32
• Pages of publication: 4288 - 4295
• a: 20.5807 ± 0.0008 Å
• b: 20.5807 ± 0.0008 Å
• c: 20.3647 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8625.8 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No