Information card for entry 7130482

Structure parameters

• Formula: C64 H86 Co N4
• Calculated formula: C64 H86 Co N4
• SMILES: [Co]12(n3c(ccc3c3c(cc(cc3C(C)C)C(C)C)C(C)C)C=[N]1c1c(cccc1C(C)C)C(C)C)n1c(ccc1c1c(cc(cc1C(C)C)C(C)C)C(C)C)C=[N]2c1c(cccc1C(C)C)C(C)C
• Title of publication: Enhancing SIM behaviour in a mononuclear tetrahedral [Co(N,N’-2-iminopyrrolyl)2] complex
• Authors of publication: Gomes, Pedro T.; Ferreira, Patrícia S.; Malta, José Francisco; Bandeira, Nuno; Allgaier, Alexander; van Slageren, Joris; Paixão, José António; Almeida, Manuel; Pereira, Laura C. J.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.9181 ± 0.001 Å
• b: 23.922 ± 0.002 Å
• c: 18.3733 ± 0.0014 Å
• α: 90°
• β: 96.868 ± 0.003°
• γ: 90°
• Cell volume: 5637.1 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1894
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No