Information card for entry 4346153

Structure parameters

• Formula: C29 H45 Cl2 F6 N4 P Zn
• Calculated formula: C29 H45 Cl2 F6 N4 P Zn
• SMILES: [Zn]12(Cl)(Cl)[N](=C(C)c3[n]1c(ccc3)C(=[N]2CC[NH+](C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Probing the Protonation State and the Redox-Active Sites of Pendant Base Iron(II) and Zinc(II) Pyridinediimine Complexes.
• Authors of publication: Delgado, Mayra; Sommer, Samantha K.; Swanson, Seth P.; Berger, Robert F.; Seda, Takele; Zakharov, Lev N.; Gilbertson, John D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7239 - 7248
• a: 22.781 ± 0.006 Å
• b: 8.174 ± 0.002 Å
• c: 19.867 ± 0.005 Å
• α: 90°
• β: 109.962 ± 0.004°
• γ: 90°
• Cell volume: 3477.2 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1154
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No