Information card for entry 4346158

Structure parameters

• Formula: C29 H44 Cl2 Fe N4
• Calculated formula: C29 H44 Cl2 Fe N4
• SMILES: [Fe]12(Cl)(Cl)[N](=C(C)c3[n]1c(ccc3)C(=[N]2CCN(C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
• 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: 9.208 ± 0.0004 Å
• b: 14.4659 ± 0.0006 Å
• c: 24.0705 ± 0.001 Å
• α: 90°
• β: 92.834 ± 0.001°
• γ: 90°
• Cell volume: 3202.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0894
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.159
• 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