Information card for entry 7042152

Structure parameters

• Formula: C65 H104 B4 N8 O8
• Calculated formula: C65 H104 B4 N8 O8
• SMILES: O1[B]2(=C(N(C=CN2C(C)C)C(C)C)[B]2(OCCO2)=C2N(C=CN2C(C)C)C(C)C)OCC1.c1ccccc1C.c1ccccc1C
• 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: 14.7679 ± 0.0015 Å
• b: 14.778 ± 0.0015 Å
• c: 17.594 ± 0.0018 Å
• α: 81.575 ± 0.003°
• β: 81.666 ± 0.003°
• γ: 62.615 ± 0.002°
• Cell volume: 3359.5 ± 0.6 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: 0.0504
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No