Information card for entry 4340746

Structure parameters

• Formula: C44 H36 N2 Ni O2
• Calculated formula: C44 H36 N2 Ni O2
• SMILES: c12c3ccccc3c3c(c2O[Ni]2([N](=C4C(c5cccc6c5c4ccc6)=[N]2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)O1)cccc3
• 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: 17.5572 ± 0.0017 Å
• b: 23.26 ± 0.002 Å
• c: 8.5639 ± 0.0008 Å
• α: 90°
• β: 109.244 ± 0.0012°
• γ: 90°
• Cell volume: 3301.9 ± 0.5 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No