Information card for entry 4074959

Structure parameters

• Chemical name: 1-(5-phenyl-2,2'-bipyridine-6-yl)-2-phenyl-1,2-dicarba-nido-undecaborane
• Formula: C24 H27 B9 N2
• Calculated formula: C24 H27 B9 N2
• SMILES: [C]123([C]45([BH]67[BH]89%10[H][BH]%101%11[BH]1%129[BH]978[BH]756[BH]524[BH]31%11[BH]%12975)c1[nH+]c(ccc1c1ccccc1)c1ncccc1)c1ccccc1
• Title of publication: Carborane-Functionalized Polyaza Aromatic Ligands: Synthesis, Crystal Structure, and a Copper(II) Complex
• Authors of publication: Prokhorov, Anton M.; Kozhevnikov, Dmitry N.; Rusinov, Vladimir L.; Chupakhin, Oleg N.; Glukhov, Ivan V.; Antipin, Mikhail Yu.; Kazheva, Olga N.; Chekhlov, Anatolii N.; Dyachenko, Oleg A.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 12
• Pages of publication: 2972
• a: 10.5741 ± 0.0018 Å
• b: 15.12 ± 0.002 Å
• c: 14.707 ± 0.002 Å
• α: 90°
• β: 96.781 ± 0.004°
• γ: 90°
• Cell volume: 2334.9 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1972
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No