Information card for entry 4065273

Structure parameters

• Formula: C46 H50 B N7 P S Y
• Calculated formula: C46 H50 B N7 P S Y
• SMILES: [Y]1234567([S]=C(P(c8ccccc8)c8ccccc8)N1c1ccccc1)([n]1n([BH](n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)c(cc1C)C)[cH]1[cH]4[cH]7[cH]6[cH]51.c1ccccc1C
• Title of publication: Insertion of Isocyanate and Isothiocyanate into the Ln‒P σ-Bond of Organolanthanide Phosphides
• Authors of publication: Yi, Weiyin; Zhang, Jie; Hong, Longcheng; Chen, Zhenxia; Zhou, Xigeng
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5809
• a: 11.212 ± 0.004 Å
• b: 13.638 ± 0.005 Å
• c: 16.428 ± 0.006 Å
• α: 76.376 ± 0.005°
• β: 82.472 ± 0.005°
• γ: 66.392 ± 0.005°
• Cell volume: 2235.1 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1384
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1762
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No