Information card for entry 4084903

Structure parameters

• Formula: C44 H60 B4 N6 O
• Calculated formula: C44 H60 B4 N6 O
• SMILES: O(B(N(C)C)[C@]1(B(N(C)C)C2c3c(C1c1c2cccc1)cccc3)NC(C)C)B(N(C)C)[C@@]1(B(N(C)C)C2c3c(C1c1c2cccc1)cccc3)NC(C)C
• Title of publication: Insertion Reactions into the Boron‒Boron Bonds of Barrelene-Type 1,2-Diaminodiboranes(4)
• Authors of publication: Pospiech, Steffen; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6967
• a: 10.399 ± 0.002 Å
• b: 14.786 ± 0.004 Å
• c: 15.916 ± 0.004 Å
• α: 72.696 ± 0.018°
• β: 88.032 ± 0.019°
• γ: 88.267 ± 0.019°
• Cell volume: 2334.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1887
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1819
• Goodness-of-fit parameter for all reflections included in the refinement: 0.786
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No