Information card for entry 7205599

Structure parameters

• Formula: C36 H32 Cl2 N4 O8 S8 Zn
• Calculated formula: C36 H32 Cl2 N4 O8 S8 Zn
• SMILES: [Zn]12([n]3cccc4c3c3c(ccc[n]13)C4=C1SC(=C(S1)SCC)SCC)([n]1cccc3c1c1c(ccc[n]21)C3=C1SC(=C(S1)SCC)SCC)(OCl(=O)(=O)=O)OCl(=O)(=O)=O
• Title of publication: Anion-dependent crystallization of zinc complexes with the ligand 4′,5′-diaza-9′-(4,5-disubstituted-1,3-dithiol-2-ylidene) fluorene: Structures and spectroscopic properties
• Authors of publication: Zhu, Qin-Yu; Yu, Lei; Qin, Yu-Rong; Huo, Li-Bin; Shao, Ming-Yan; Dai, Jie
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2521
• a: 9.982 ± 0.005 Å
• b: 14.264 ± 0.006 Å
• c: 14.747 ± 0.007 Å
• α: 90°
• β: 101.191 ± 0.007°
• γ: 90°
• Cell volume: 2059.8 ± 1.7 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No