Information card for entry 7127683

Structure parameters

• Formula: C38 H36 Br F6 N8 Ni P
• Calculated formula: C38 H36 Br F6 N8 Ni P
• SMILES: C1c2cccc([n]2[Ni]23([N]1(Cc1cccc([n]21)Nc1ccccc1)Cc1cccc([n]31)Nc1ccccc1)([N]#CC)Br)Nc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Hydrogen-bonded nickel(I) complexes.
• Authors of publication: Wilson, Jessica R.; Zeller, Matthias; Szymczak, Nathaniel K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 753 - 756
• a: 13.6496 ± 0.0007 Å
• b: 25.0037 ± 0.0014 Å
• c: 11.8291 ± 0.0006 Å
• α: 90°
• β: 111.587 ± 0.0019°
• γ: 90°
• Cell volume: 3754 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No