Information card for entry 4130506

Structure parameters

• Formula: C22 H30 B Fe N
• Calculated formula: C22 H30 B Fe N
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C1=CB(C=CN1C(C)(C)C)C(C)(C)C)[cH]1[cH]7[cH]8[cH]6[cH]51
• Title of publication: Synthesis of Functionalized 1,4-Azaborinines by the Cyclization of Di-tert-butyliminoborane and Alkynes.
• Authors of publication: Schäfer, Marius; Beattie, Nicholas A.; Geetharani, K.; Schäfer, Julian; Ewing, William C.; Krahfuß, Mirjam; Hörl, Christian; Dewhurst, Rian D.; Macgregor, Stuart A.; Lambert, Christoph; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8212 - 8220
• a: 9.8819 ± 0.0005 Å
• b: 10.5352 ± 0.0006 Å
• c: 10.9353 ± 0.0006 Å
• α: 99.896 ± 0.002°
• β: 111.336 ± 0.002°
• γ: 107.565 ± 0.002°
• Cell volume: 958.78 ± 0.09 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: 0.0288
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No