Information card for entry 7059589

Structure parameters

• Formula: C64 H52 Ba N6
• Calculated formula: C64 H52 Ba N6
• Title of publication: Hydroamination of isocyanates and isothiocyanates by alkaline earth metal initiators supported by a bulky iminopyrrolyl ligand
• Authors of publication: Bano, Kulsum; Anga, Srinivas; Jain, Archana; Nayek, Hari Pada; Panda, Tarun K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 22
• Pages of publication: 9419 - 9428
• a: 12.0821 ± 0.0002 Å
• b: 26.7914 ± 0.0007 Å
• c: 19.1056 ± 0.0004 Å
• α: 90°
• β: 125.423 ± 0.002°
• γ: 90°
• Cell volume: 5039.6 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0571
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No