Information card for entry 7050938

Structure parameters

• Formula: C84 H96 Al4 Cl20 N8
• Calculated formula: C84 H96 Al4 Cl20 N8
• SMILES: [Al](Cl)(Cl)(Cl)[Cl-].Clc1n(cc[n+]1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Studies of the reactivity of N-heterocyclic carbenes with halogen and halide sources
• Authors of publication: Cole, Marcus L.; Jones, Cameron; Junk, Peter C.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 10
• Pages of publication: 1296
• a: 16.952 ± 0.003 Å
• b: 18.808 ± 0.003 Å
• c: 19.068 ± 0.003 Å
• α: 63.838 ± 0.003°
• β: 88.463 ± 0.004°
• γ: 77.431 ± 0.004°
• Cell volume: 5309.3 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.229
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 0.818
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No