Information card for entry 4074958

Structure parameters

• Formula: C24 H28 B9 N5
• Calculated formula: C24 H28 B9 N5
• SMILES: [C]123([C]45([BH]678[H][BH]89%10[BH]%111[BH]1%129[BH]97%10[BH]756[BH]524[BH]3%111[BH]%12975)c1nc(nnc1c1ccccc1)c1[nH+]cccc1)c1ccccc1.N#CC
• 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: 10.885 ± 0.003 Å
• b: 17.343 ± 0.006 Å
• c: 14.54 ± 0.005 Å
• α: 90°
• β: 105.938 ± 0.01°
• γ: 90°
• Cell volume: 2639.3 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2113
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.911
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No