Information card for entry 1554798

Structure parameters

• Formula: C24 H46 B2 N2 O5
• Calculated formula: C24 H46 B2 N2 O5
• SMILES: O1C(C(O[B]1(OB1OC(C(O1)(C)C)(C)C)C1=C(N(CC)CC)CC1=[N+](CC)CC)(C)C)(C)C
• Title of publication: Rhombic cyclobutadiene with a boryl/amino-substitution pattern: boryl group migration induced by reaction with water.
• Authors of publication: Onuma, Kaoru; Suzuki, Katsunori; Yamashita, Makoto
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1212 - 1215
• a: 10.74 ± 0.003 Å
• b: 19.626 ± 0.006 Å
• c: 13.066 ± 0.004 Å
• α: 90°
• β: 93.197 ± 0.005°
• γ: 90°
• Cell volume: 2749.8 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1097
• Residual factor for significantly intense reflections: 0.0813
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No