Information card for entry 7059585

Structure parameters

• Formula: C44 H50 Ca I N3 O3
• Calculated formula: C44 H50 Ca I N3 O3
• SMILES: I[Ca]1([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[n]2c(ccc2C=[N]1C(c1ccccc1)c1ccccc1)/C=N/C(c1ccccc1)c1ccccc1
• 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: 9.7946 ± 0.0006 Å
• b: 10.8464 ± 0.0007 Å
• c: 19.8519 ± 0.0011 Å
• α: 78.441 ± 0.005°
• β: 81.825 ± 0.005°
• γ: 77.913 ± 0.005°
• Cell volume: 2009.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No