Information card for entry 7004391

Structure parameters

• Formula: C49 H85 Li6 N27 O
• Calculated formula: C49 H85 Li6 N27 O
• 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: 14.2908 ± 0.0002 Å
• b: 15.0897 ± 0.0002 Å
• c: 15.2485 ± 0.0002 Å
• α: 68.643 ± 0.001°
• β: 79.395 ± 0.001°
• γ: 88.72 ± 0.001°
• Cell volume: 3006.54 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No