Information card for entry 7042158

Structure parameters

• Formula: C51 H58 B2 N2 O4
• Calculated formula: C51 H58 B2 N2 O4
• SMILES: c1(c(N2CCN(B3C2=[B]2(Oc4c(O2)cccc4)Oc2c(O3)cccc2)c2c(cccc2C(C)C)C(C)C)c(C(C)C)ccc1)C(C)C.c1ccccc1.c1ccccc1
• Title of publication: B-B bond activation and NHC ring-expansion reactions of diboron(4) compounds, and accurate molecular structures of B2(NMe2)4, B2eg2, B2neop2 and B2pin2.
• Authors of publication: Eck, Martin; Würtemberger-Pietsch, Sabrina; Eichhorn, Antonius; Berthel, Johannes H. J.; Bertermann, Rüdiger; Paul, Ursula S. D.; Schneider, Heidi; Friedrich, Alexandra; Kleeberg, Christian; Radius, Udo; Marder, Todd B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 11
• Pages of publication: 3661 - 3680
• a: 14.1863 ± 0.0009 Å
• b: 16.4798 ± 0.001 Å
• c: 18.9462 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4429.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No