Information card for entry 4026865

Structure parameters

• Formula: C34 H56 B2 N2 O4
• Calculated formula: C34 H56 B2 N2 O4
• SMILES: C1(C(C)(C)OB([B]2(=C3N(C=CN3C3CCCCC3)C3CCCCC3)OC(C(C)(C)O2)(C)C)O1)(C)C.Cc1ccccc1
• Title of publication: Spectroscopic and Structural Characterization of the CyNHC Adduct of B2pin2 in Solution and in the Solid State
• Authors of publication: Christian Kleeberg; Andrew G. Crawford; Andrei S. Batsanov; Paul Hodgkinson; David C. Apperley; Man Sing Cheung; Zhenyang Lin; Todd B. Marder
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 785 - 789
• a: 10.3682 ± 0.0003 Å
• b: 16.4505 ± 0.0005 Å
• c: 19.7145 ± 0.0007 Å
• α: 90°
• β: 91.028 ± 0.001°
• γ: 90°
• Cell volume: 3362 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0701
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No