Information card for entry 4340739

Structure parameters

• Formula: C43 H56 N2 Ni O2
• Calculated formula: C43 H56 N2 Ni O2
• SMILES: [Ni]12(Oc3c(O1)cc(cc3C(C)(C)C)C(C)(C)C)[N](=C(C(=[N]2c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C.c1ccccc1C
• 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: 17.2738 ± 0.0006 Å
• b: 15.8175 ± 0.0006 Å
• c: 14.8377 ± 0.0005 Å
• α: 90°
• β: 102.37 ± 0.0004°
• γ: 90°
• Cell volume: 3960 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No