Information card for entry 7127917

Structure parameters

• Formula: C19 H21 Br2 N3 Ni O
• Calculated formula: C19 H21 Br2 N3 Ni O
• SMILES: Br[Ni]1(Br)[n]2c(c3[n]1[nH]c(c3)c1ccccc1)cccc2C.O1CCCC1
• Title of publication: A proton-responsive ligand becomes a dimetal linker for multisubstrate assembly <i>via</i> nitrate deoxygenation.
• Authors of publication: Cabelof, Alyssa C.; Carta, Veronica; Caulton, Kenneth G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 22
• Pages of publication: 2780 - 2783
• a: 9.3273 ± 0.0004 Å
• b: 10.2918 ± 0.0005 Å
• c: 10.8763 ± 0.0005 Å
• α: 95.137 ± 0.002°
• β: 95.8 ± 0.002°
• γ: 107.67 ± 0.002°
• Cell volume: 981.73 ± 0.08 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0388
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No