Information card for entry 4345682

Structure parameters

• Formula: C25 H37 N5
• Calculated formula: C25 H37 N5
• SMILES: c1(n(nc(c1)c1nc(ccc1)c1nn(c(c1)CC(C)C)C(C)C)C(C)C)CC(C)C
• Title of publication: Control of Ligand pKa Values Tunes the Electrocatalytic Dihydrogen Evolution Mechanism in a Redox-Active Aluminum(III) Complex
• Authors of publication: Sherbow, Tobias J.; Fettinger, James C.; Berben, Louise A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2017
• a: 11.8918 ± 0.0004 Å
• b: 13.4569 ± 0.0005 Å
• c: 15.259 ± 0.0006 Å
• α: 90°
• β: 100.273 ± 0.001°
• γ: 90°
• Cell volume: 2402.7 ± 0.15 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• 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: 0.04
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No