Information card for entry 1575381

Structure parameters

• Chemical name: 3-PhOMe
• Formula: C29.5 H52 B3 N7 O
• Calculated formula: C29.5 H52 B3 N7 O
• Title of publication: Atom-efficient synthesis of BN-heterocycles from oligoboranes and isonitriles.
• Authors of publication: Hensiek, Nicola; Duwe, Dario; Arrowsmith, Merle; Michel, Maximilian; Braunschweig, Holger
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 76
• Pages of publication: 14721 - 14724
• a: 10.9804 ± 0.0003 Å
• b: 12.3739 ± 0.0003 Å
• c: 12.969 ± 0.0004 Å
• α: 69.387 ± 0.002°
• β: 79.424 ± 0.002°
• γ: 79.155 ± 0.002°
• Cell volume: 1606.59 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No