Information card for entry 4329251

Structure parameters

• Formula: C73 H117 Cl4 N4 Na2 O8 Zn2
• Calculated formula: C73 H115 Cl4 N4 Na2 O8 Zn2
• SMILES: c12c(N(c3c(cccc3C(C)C)C(C)C)[Zn]3(N1c1c(cccc1C(C)C)C(C)C)[Cl][Na]14([O](C)CC[O]1C)([O](C)CC[O]4C)[Cl]3)cc1c(N([Zn]3([Cl][Na]45([O](CC[O]4C)C)([O](CC[O]5C)C)[Cl]3)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c2.C(CCCC)C
• 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: 13.497 ± 0.0013 Å
• b: 13.5791 ± 0.0013 Å
• c: 23.455 ± 0.002 Å
• α: 88.161 ± 0.001°
• β: 81.326 ± 0.001°
• γ: 79.554 ± 0.001°
• Cell volume: 4179.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0742
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No