Information card for entry 1548993

Structure parameters

• Formula: C35 H35 Cl2 F3 N8 Ni O3 S
• Calculated formula: C35 H35 Cl2 F3 N8 Ni O3 S
• SMILES: [Ni]123N4C5=CC6=[N]2C(=Nc2[n]1c(nc1ccccc21)c1[n]3c(N=C4C(C5(C)C)(C)C)c2c(n1)cccc2)C(C)(C)C6(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Redox and photocatalytic properties of a Ni^II complex with a macrocyclic biquinazoline (Mabiq) ligand.
• Authors of publication: Grübel, Michael; Bosque, Irene; Altmann, Philipp J.; Bach, Thorsten; Hess, Corinna R.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 13
• Pages of publication: 3313 - 3317
• a: 10.0222 ± 0.0008 Å
• b: 12.1506 ± 0.0011 Å
• c: 16.0254 ± 0.0014 Å
• α: 69.063 ± 0.004°
• β: 75.075 ± 0.004°
• γ: 81.389 ± 0.004°
• Cell volume: 1757.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No