Information card for entry 7102122

Structure parameters

• Formula: C39 H51 Br Cl8 Fe2 N6
• Calculated formula: C39 H51 Br Cl8 Fe2 N6
• SMILES: CCc1c2C[n+]3cn(cc3)Cc3c(CC)c4Cn5c[n+](Cc1c(CC)c(c2CC)C[n+]1cn(cc1)Cc(c4CC)c3CC)cc5.[Br-].Cl[Fe](Cl)(Cl)[Cl-].Cl[Fe](Cl)(Cl)[Cl-]
• Title of publication: A small tris(imidazolium) cage forms an N-heterocyclic carbene complex with silver(I).
• Authors of publication: Willans, Charlotte E; Anderson, Kirsty M; Junk, Peter C; Barbour, Leonard J; Steed, Jonathan W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 35
• Pages of publication: 3634 - 3636
• a: 16.6032 ± 0.0007 Å
• b: 16.6032 ± 0.0007 Å
• c: 16.6032 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4576.9 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.1057
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No