Information card for entry 1567080

Structure parameters

• Formula: C38 H60 B2 N4 O4
• Calculated formula: C38 H60 B2 N4 O4
• SMILES: [B]1(=C2N(C(=C(C)N2C)C)C)(OCC(CO1)(C)C)[B]1(=C2N(C(=C(C)N2C)C)C)OCC(CO1)(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: NHC induced radical formation <i>via</i> homolytic cleavage of B-B bonds and its role in organic reactions.
• Authors of publication: Kuehn, Laura; Zapf, Ludwig; Werner, Luis; Stang, Martin; Würtemberger-Pietsch, Sabrina; Krummenacher, Ivo; Braunschweig, Holger; Lacôte, Emmanuel; Marder, Todd B.; Radius, Udo
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 8321 - 8333
• a: 8.465 ± 0.0004 Å
• b: 16.1068 ± 0.0008 Å
• c: 13.6527 ± 0.0006 Å
• α: 90°
• β: 95.327 ± 0.002°
• γ: 90°
• Cell volume: 1853.43 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No