Information card for entry 1554797

Structure parameters

• Formula: C29 H49 B2 Co N2 O4
• Calculated formula: C29 H49 B2 Co N2 O4
• SMILES: B1([C]23=[C]4(N(CC)CC)[Co]567893([C]2(=[C]49B2OC(C)(C)C(C)(C)O2)N(CC)CC)[cH]2[cH]5[cH]6[cH]7[cH]82)OC(C)(C)C(C)(C)O1
• 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: 18.923 ± 0.011 Å
• b: 58.36 ± 0.03 Å
• c: 11.127 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12288 ± 12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No