Information card for entry 7018385

Structure parameters

• Chemical name: [7-Methyl-2,4,9-tris-(6-bromopyridin-2-yl)-1,3,5-triaza-tricyclo- [3.3.1.1^3,7^]decanonium] tetrafluoroborate
• Formula: C23 H22 B Br3 F4 N6
• Calculated formula: C23 H22 B Br3 F4 N6
• SMILES: [NH+]12[C@H](N3C(N([C@H]1c1nc(ccc1)Br)CC(C2)(C3)C)c1nc(ccc1)Br)c1nc(ccc1)Br.[B](F)(F)(F)[F-]
• Title of publication: Iron(ii) complexes of new hexadentate 1,1,1-tris-(iminomethyl)ethane podands, and their 7-methyl-1,3,5-triazaadamantane rearrangement products.
• Authors of publication: Diener, Sara A.; Santoro, Amedeo; Kilner, Colin A.; Loughrey, Jonathan J.; Halcrow, Malcolm A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 3731 - 3739
• a: 13.3839 ± 0.001 Å
• b: 8.7025 ± 0.0007 Å
• c: 23.2274 ± 0.0016 Å
• α: 90°
• β: 92.921 ± 0.003°
• γ: 90°
• Cell volume: 2701.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No