Information card for entry 4342541

Structure parameters

• Formula: C25 H35 B11 Cl12 F2 N Ni P2
• Calculated formula: C25 H35 B11 Cl12 F2 N Ni P2
• SMILES: Cl[B]1234[B]567(Cl)[B]891(Cl)[B]1%102(Cl)[B]2%113(Cl)[B]345(Cl)[B]456(Cl)[CH]6%12%13[B]784(Cl)[B]916(Cl)[B]%102%12(Cl)[B]%1135%13Cl.Cl[Ni]12[P](c3c(N2c2ccc(F)cc2[P]1(C(C)C)C(C)C)ccc(c3)F)(C(C)C)C(C)C
• Title of publication: Comparison of the Electronic Properties of Diarylamido-Based PNZ Pincer Ligands: Redox Activity at the Ligand and Donor Ability Toward the Metal.
• Authors of publication: Davidson, Jillian J.; DeMott, Jessica C.; Douvris, Christos; Fafard, Claudia M.; Bhuvanesh, Nattamai; Chen, Chun-Hsing; Herbert, David E.; Lee, Chun-I; McCulloch, Billy J.; Foxman, Bruce M.; Ozerov, Oleg V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2916 - 2935
• a: 19.2193 ± 0.0006 Å
• b: 15.7847 ± 0.0004 Å
• c: 15.2405 ± 0.0005 Å
• α: 90°
• β: 106.816 ± 0.002°
• γ: 90°
• Cell volume: 4425.8 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for all reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9469
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No