Information card for entry 1507130

Structure parameters

• Formula: C39 H39 B2 Cu F8 N7 O2
• Calculated formula: C39 H38 B2 Cu F8 N7 O2
• SMILES: [Cu]1234([OH]C)[n]5c6c7n(c5c5ccccc5[N]51Cc1cccc8n(c([n]2c18)c1ccccc1[N]3(Cc6ccc7)Cc1[n]4c(ccc1)C5)C)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
• Title of publication: Synthesis and metalation of a chiral, pyridine-strapped, cyclic bis(benzimidazole) ligand.
• Authors of publication: Fekner, Tomasz; Gallucci, Judith; Chan, Michael K.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 989 - 992
• a: 11.595 ± 0.001 Å
• b: 16.922 ± 0.002 Å
• c: 19.919 ± 0.003 Å
• α: 90°
• β: 106.12 ± 0.01°
• γ: 90°
• Cell volume: 3754.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for all reflections: 0.1367
• Weighted residual factors for significantly intense reflections: 0.1252
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No