Information card for entry 4329248

Structure parameters

• Formula: C66 H100 N4 Na2 O6
• Calculated formula: C66 H100 N4 Na2 O6
• SMILES: [Na]12([O](C)CC[O]1C)N(c1c(cccc1C(C)C)C(C)C)c1c(N2c2c(cccc2C(C)C)C(C)C)cc2N(c3c(cccc3C(C)C)C(C)C)[Na]3([O](C)CC[O]3C)N(c3c(cccc3C(C)C)C(C)C)c2c1.O(C)CCOC
• 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: 13.108 ± 0.004 Å
• b: 13.284 ± 0.004 Å
• c: 13.322 ± 0.007 Å
• α: 110.428 ± 0.006°
• β: 108.699 ± 0.005°
• γ: 105.389 ± 0.004°
• Cell volume: 1863.9 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1194
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No