Information card for entry 1542348

Structure parameters

• Formula: C25 H28 B Fe N
• Calculated formula: C25 H28 B Fe N
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[c]3(C1=Cc2[n](cccc2)[B]21C1CCCC2CCC1)[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Pyridyl Directed Catalyst-Free trans-Hydroboration of Internal Alkynes.
• Authors of publication: Yuan, Kang; Suzuki, Naoya; Mellerup, Soren K.; Wang, Xiang; Yamaguchi, Shigehiro; Wang, Suning
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 720 - 723
• a: 17.9223 ± 0.0007 Å
• b: 15.0483 ± 0.0005 Å
• c: 14.7492 ± 0.0006 Å
• α: 90°
• β: 103.949 ± 0.003°
• γ: 90°
• Cell volume: 3860.6 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1103
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No