Information card for entry 1540660

Structure parameters

• Formula: C32 H44 N2 Ni O2
• Calculated formula: C32 H44 N2 Ni O2
• SMILES: [Ni]12([n]3c(c4[n]2ccc(c4)C(C)(C)C)cc(cc3)C(C)(C)C)Oc2c(O1)cc(cc2C(C)(C)C)C(C)(C)C
• 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: 10.2568 ± 0.0009 Å
• b: 19.4457 ± 0.0018 Å
• c: 15.3511 ± 0.0014 Å
• α: 90°
• β: 107.575 ± 0.0012°
• γ: 90°
• Cell volume: 2918.9 ± 0.5 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: 0.0505
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No