Information card for entry 7042160

Structure parameters

• Formula: C22 H40 B2 N4 O4
• Calculated formula: C22 H40 B2 N4 O4
• SMILES: O1[B]2(C(N(C=CN2C(C)C)C(C)C)=[B]2(OCC1)OCCO2)=C1N(C(C)C)C=CN1C(C)C
• 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: 9.9858 ± 0.0013 Å
• b: 15.1342 ± 0.0019 Å
• c: 16.584 ± 0.002 Å
• α: 90°
• β: 91.132 ± 0.004°
• γ: 90°
• Cell volume: 2505.8 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1761
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No