Information card for entry 4080508

Structure parameters

• Formula: C20 H28 B2 N8 Ni
• Calculated formula: C20 H28 B2 N8 Ni
• SMILES: C12N3C=CN1CCN1C4N([B](C)(N5C6=[Ni]=2=4=C2N(CCN6C=C5)C=CN2B3(C)C)C)C=C1
• 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: 18.058 ± 0.004 Å
• b: 12.853 ± 0.003 Å
• c: 11.742 ± 0.005 Å
• α: 90°
• β: 126.154 ± 0.002°
• γ: 90°
• Cell volume: 2200.5 ± 1.2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No