Information card for entry 4329250

Structure parameters

• Formula: C84 H132 Cl4 Li2 N4 O6 Zn2
• Calculated formula: C84 H132 Cl4 Li2 N4 O6 Zn2
• SMILES: c12cc3c(cc2N([Zn](N1c1c(cccc1C(C)C)C(C)C)(Cl)[Cl][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C)N(c1c(cccc1C(C)C)C(C)C)[Zn](N3c1c(cccc1C(C)C)C(C)C)(Cl)[Cl][Li]([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C(CC)CCC
• Title of publication: Alkali Metal and Zinc Complexes of a Bridging 2,5-Diamino-1,4-Benzoquinonediimine Ligand
• Authors of publication: Yuanting Su; Yanxia Zhao; Jing Gao; Qingsong Dong; Biao Wu; Xiao-Juan Yang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 5889 - 5896
• a: 13.5095 ± 0.0015 Å
• b: 10.6328 ± 0.0012 Å
• c: 32.878 ± 0.003 Å
• α: 90°
• β: 113.048 ± 0.003°
• γ: 90°
• Cell volume: 4345.7 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No