Information card for entry 4346152

Structure parameters

• Formula: C31 H49 Br2 N4 O0.5 Zn
• Calculated formula: C29 H44 Br2 N4 Zn
• SMILES: Br[Zn]12(Br)[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: 9.4818 ± 0.0004 Å
• b: 14.9847 ± 0.0005 Å
• c: 23.9343 ± 0.0009 Å
• α: 90°
• β: 94.324 ± 0.002°
• γ: 90°
• Cell volume: 3391 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.07
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1617
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No