Information card for entry 4074960

Structure parameters

• Formula: C34 H44 B20 Cl4 Cu2 N8
• Calculated formula: C34 H44 B20 Cl4 Cu2 N8
• SMILES: [BH]1234[BH]567[C]891(c1c(n[n]%10c(c%11cccc[n]%11[Cu]%11%10([Cl][Cu]%10([n]%12c(c%13[n]%10nc(c([C]%10%14%15%16[BH]%17%18%19[BH]%20%21%10[BH]%10%22%14[BH]%14%23%15[C]%15%16%19([BH]%16%19%17[BH]%17%18%20[BH]%18%21%10[BH]%10%22%14[BH]%23%15%16[BH]%19%17%18%10)C)n%13)c%10ccccc%10)cccc%12)([Cl]%11)Cl)Cl)n1)c1ccccc1)[BH]1%105[BH]5%118[C]849([BH]492[BH]236[BH]371[BH]1%105[BH]%1184[BH]9231)C
• 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: 7.341 ± 0.002 Å
• b: 12.045 ± 0.002 Å
• c: 14.775 ± 0.003 Å
• α: 84.33 ± 0.02°
• β: 76.13 ± 0.02°
• γ: 79 ± 0.02°
• Cell volume: 1243.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0704
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No