Information card for entry 4107631

Structure parameters

• Formula: C28 H32 B2 Cr N4
• Calculated formula: C28 H32 B2 Cr N4
• SMILES: [Cr]123456789%10%11[c]%12([cH]1[cH]2[cH]3[cH]4[cH]5%12)B(N(C)C)N(N(B([c]16[cH]7[cH]8[cH]9[cH]%10[cH]%111)N(C)C)c1ccccc1)c1ccccc1
• Title of publication: Stoichiometric and Homogeneous-Catalytic Diboration of the NN Double Bond of Azobenzene
• Authors of publication: Holger Braunschweig; Thomas Kupfer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 4242 - 4243
• a: 8.2634 ± 0.0005 Å
• b: 19.8367 ± 0.0011 Å
• c: 15.4497 ± 0.0008 Å
• α: 90°
• β: 99.276 ± 0.003°
• γ: 90°
• Cell volume: 2499.4 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No