Information card for entry 4344452

Structure parameters

• Formula: C20 H12 B Cl3 F18 N8 O4 Zn
• Calculated formula: C19 H10 B Cl F18 N8 O4 Zn
• SMILES: [Zn]12([n]3n(c(cc3C(F)(F)F)C(F)(F)F)[BH](n3[n]1c(cc3C(F)(F)F)C(F)(F)F)n1[n]2c(cc1C(F)(F)F)C(F)(F)F)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Zinc(II)-Mediated Carbene Insertion into C-H Bonds in Alkanes.
• Authors of publication: Kulkarni, Naveen V.; Dash, Chandrakanta; Jayaratna, Naleen B.; Ridlen, Shawn G.; Karbalaei Khani, Sarah; Das, Animesh; Kou, Xiaodi; Yousufuddin, Muhammed; Cundari, Thomas R.; Dias, H. V. Rasika
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 11043 - 11045
• a: 12.947 ± 0.0012 Å
• b: 14.3993 ± 0.0013 Å
• c: 18.3661 ± 0.0017 Å
• α: 90°
• β: 97.569 ± 0.001°
• γ: 90°
• Cell volume: 3394.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0543
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No