Information card for entry 4345076

Structure parameters

• Formula: C22 H27 B Fe N2 O6
• Calculated formula: C22 H27 B Fe N2 O6
• SMILES: [B](=C1N(C(CO1)(C)C)C)(=C1N(C(CO1)(C)C)C)(c1ccccc1)[Fe](C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Formation of Boron-Main-Group Element Bonds by Reactions with a Tricoordinate Organoboron L2PhB: (L = Oxazol-2-ylidene).
• Authors of publication: Kong, Lingbing; Lu, Wei; Yongxin, Li; Ganguly, Rakesh; Kinjo, Rei
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 5586 - 5593
• a: 14.8908 ± 0.0013 Å
• b: 13.2377 ± 0.0013 Å
• c: 11.587 ± 0.0011 Å
• α: 90°
• β: 90.039 ± 0.005°
• γ: 90°
• Cell volume: 2284 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No