Information card for entry 1553921

Structure parameters

• Formula: C44 H56 B2 N2
• Calculated formula: C44 H56 B2 N2
• SMILES: c12ccc3c(ccc4c5ccccc5[C@H](C(C)C)[B]5(C6CCCC5CCC6)[n]34)[n]2[B]2([C@H](c3c1cccc3)C(C)C)C1CCCC2CCC1
• Title of publication: Electronic and structural properties of N → B-ladder boranes with high electron affinity
• Authors of publication: Grandl, Markus; Sun, Yu; Pammer, Frank
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 336
• a: 10.7137 ± 0.0003 Å
• b: 14.9388 ± 0.0004 Å
• c: 11.2075 ± 0.0004 Å
• α: 90°
• β: 101.824 ± 0.003°
• γ: 90°
• Cell volume: 1755.7 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No