Information card for entry 4340741

Structure parameters

• Formula: C46 H50 N2 Ni O2
• Calculated formula: C46 H50 N2 Ni O2
• SMILES: [Ni]12([N](=C3C(=[N]2c2c(cc(cc2C)C)C)c2ccccc2c2ccccc32)c2c(cc(cc2C)C)C)Oc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C
• Title of publication: Donor-Acceptor Ligand-to-Ligand Charge-Transfer Coordination Complexes of Nickel(II).
• Authors of publication: Kramer, Wesley W.; Cameron, Lindsay A.; Zarkesh, Ryan A.; Ziller, Joseph W.; Heyduk, Alan F.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8825 - 8837
• a: 13.8202 ± 0.001 Å
• b: 20.1252 ± 0.0015 Å
• c: 14.9286 ± 0.0011 Å
• α: 90°
• β: 114.254 ± 0.0009°
• γ: 90°
• Cell volume: 3785.7 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No