Information card for entry 4080507

Structure parameters

• Formula: C20 H40 B2 Br2 N8 O4
• Calculated formula: C20 H40 B2 Br2 N8 O4
• SMILES: [B]1(C)([n]2cn(cc2)CCn2c[n](cc2)[B](C)([n]2cn(cc2)CCn2c[n]1cc2)C)C.O.O.[Br-].[Br-].O.O
• Title of publication: Employing Dianionic Macrocyclic Tetracarbenes To Synthesize Neutral Divalent Metal Complexes
• Authors of publication: Bass, Heather M.; Cramer, S. Alan; McCullough, Alexander S.; Bernstein, Karl J.; Murdock, Christopher R.; Jenkins, David M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 7
• Pages of publication: 2160
• a: 13.4806 ± 0.0004 Å
• b: 13.4806 ± 0.0004 Å
• c: 29.3772 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4623.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 179
• Hermann-Mauguin space group symbol: P 65 2 2
• Hall space group symbol: P 65 2 (0 0 1)
• Residual factor for all reflections: 0.0659
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.169
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No