Information card for entry 4343191

Structure parameters

• Formula: C22 H25 B2 Cl F8 N10 O Pd2
• Calculated formula: C22 H25 B2 Cl F8 N10 O Pd2
• SMILES: [Pd](Cl)([N]#CC)([N]#CC)[n]1cnc2c3c1c1occc1[Pd]([n]3cn2C)([N]#CC)[N]#CC.N#CC.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Regioselectivity of the C-metalation of 6-furylpurine: importance of directing effects.
• Authors of publication: Sinha, Indranil; Hepp, Alexander; Schirmer, Birgitta; Kösters, Jutta; Neugebauer, Johannes; Müller, Jens
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 9
• Pages of publication: 4183 - 4185
• a: 10.6028 ± 0.0009 Å
• b: 12.3886 ± 0.0011 Å
• c: 14.1536 ± 0.0012 Å
• α: 65.221 ± 0.002°
• β: 85.098 ± 0.002°
• γ: 70.44 ± 0.002°
• Cell volume: 1587.3 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No