Information card for entry 4080509

Structure parameters

• Formula: C20 H28 B2 N8 Pd
• Calculated formula: C20 H28 B2 N8 Pd
• SMILES: C12N3CCN4C5N(C=C4)[B](C)(N4C6=[Pd]=1=5=C1N(CCN6C=C4)C=CN1[B](C)(N2C=C3)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: 16.957 ± 0.002 Å
• b: 12.5805 ± 0.0015 Å
• c: 12.1662 ± 0.0014 Å
• α: 90°
• β: 122.257 ± 0.001°
• γ: 90°
• Cell volume: 2194.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No