Information card for entry 1540662

Structure parameters

• Formula: C54 H65 N3 Ni O2
• Calculated formula: C54 H65 N3 Ni O2
• SMILES: [Ni]12(N(c3c(O1)c1c(c4c3cccc4)cccc1)c1c(cccc1C(C)C)C(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.O(CC)CC.c1ccccc1
• Title of publication: Near-IR absorbing donor‒acceptor ligand-to-ligand charge-transfer complexes of nickel(ii)
• Authors of publication: Cameron, Lindsay A.; Ziller, Joseph W.; Heyduk, Alan F.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 1807
• a: 10.3735 ± 0.0005 Å
• b: 18.252 ± 0.0008 Å
• c: 24.6774 ± 0.0011 Å
• α: 90°
• β: 97.1921 ± 0.0006°
• γ: 90°
• Cell volume: 4635.6 ± 0.4 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 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: 0.0384
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No