Information card for entry 1571255

Structure parameters

• Formula: C20 H18 Br N3 O2
• Calculated formula: C20 H18 Br N3 O2
• SMILES: [Br-].o1c(=O)cc(C[n+]2cn(nc2)CC(=C)C)c2c1ccc1ccccc21
• Title of publication: Comprehensive enhancement in electrocatalytic oxygen evolution performance of nickel and cobalt complexes derived from π-conjugated N-heterocyclic carbene ligands through carbon composite strategy
• Authors of publication: Vijayakumar, Monica; Yhobu, Zhoveta; Małecki, Jan Grzegorz; Nagaraju, Dodahhali H.; Keri, Rangappa S.; Budagumpi, Srinivasa
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 2489 - 2502
• a: 13.4985 ± 0.0008 Å
• b: 16.3402 ± 0.0011 Å
• c: 8.5914 ± 0.0004 Å
• α: 90°
• β: 99.883 ± 0.005°
• γ: 90°
• Cell volume: 1866.87 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.1038
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No