Information card for entry 4336154

Structure parameters

• Formula: C38 H28.5 B F8 N4.5 O2 Pd
• Calculated formula: C38 H28.5 B F8 N4.5 O2 Pd
• SMILES: [Pd]12([N](=C3c4c([N]5=C3c3[n]2c2c(c3N(c3c(cccc3C)C)[B]5(F)F)cccc2)cccc4)c2c(cccc2C)C)OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F.N#CC
• Title of publication: Synthesis and Characterization of Heterobimetallic (Pd/B) Nindigo Complexes and Comparisons to Their Homobimetallic (Pd2, B2) Analogues
• Authors of publication: Graeme Nawn; Robert McDonald; Robin G. Hicks
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 10912 - 10919
• a: 15.1584 ± 0.0006 Å
• b: 11.8641 ± 0.0004 Å
• c: 19.9033 ± 0.0007 Å
• α: 90°
• β: 105.051 ± 0.0004°
• γ: 90°
• Cell volume: 3456.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No