Information card for entry 4080506

Structure parameters

• Formula: C26 H48 B2 I2 N8 O2 S2
• Calculated formula: C26 H48 B2 I2 N8 O2 S2
• SMILES: [BH2]1[n]2cn(c(c2C)C)Cn2c[n]([BH2][n]3cn(c(c3C)C)Cn3c[n]1c(c3C)C)c(c2C)C.[I-].S(C)(C)=O.[I-].O=S(C)C
• 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: 8.5435 ± 0.0005 Å
• b: 8.6724 ± 0.0005 Å
• c: 12.6108 ± 0.0008 Å
• α: 96.93 ± 0.002°
• β: 95.43 ± 0.002°
• γ: 97.572 ± 0.002°
• Cell volume: 913.63 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No