Information card for entry 4069592

Structure parameters

• Formula: C86 H98 N4 Zn2
• Calculated formula: C86 H98 N4 Zn2
• SMILES: C12C(=[N](c3c(cccc3C(C)C)C(C)C)[Zn]34([N]=2c2c(cccc2C(C)C)C(C)C)[H][Zn]24([H]3)[N](=C3C(=[N]2c2c(cccc2C(C)C)C(C)C)c2cccc4cccc3c24)c2c(cccc2C(C)C)C(C)C)c2cccc3cccc1c23.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Binuclear Zinc Complexes with Radical-Anionic Diimine Ligands
• Authors of publication: Fedushkin, Igor L.; Eremenko, Olga V.; Skatova, Alexandra A.; Piskunov, Alexander V.; Fukin, Georgi K.; Ketkov, Sergey Yu.; Irran, Elisabeth; Schumann, Herbert
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 13
• Pages of publication: 3863
• a: 16.2063 ± 0.0003 Å
• b: 15.1241 ± 0.0003 Å
• c: 15.2238 ± 0.0003 Å
• α: 90°
• β: 104.489 ± 0.0018°
• γ: 90°
• Cell volume: 3612.77 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No