Information card for entry 1540661

Structure parameters

• Formula: C56 H73 N3 Ni O
• Calculated formula: C56 H73 N3 Ni O
• SMILES: [Ni]12([n]3c(c4[n]2ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)Oc2c(N1c1c(cccc1C(C)C)C(C)C)cc(cc2C(C)(C)C)C(C)(C)C.c1ccccc1.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: 15.7714 ± 0.001 Å
• b: 17.0164 ± 0.0011 Å
• c: 18.6084 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4994 ± 0.6 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No