Information card for entry 1512795

Structure parameters

• Formula: C40 H24 Cd N6 O6 S4
• Calculated formula: C40 H24 Cd N6 O6 S4
• SMILES: [Cd]12(ON(=O)=O)(ON(=O)=O)([n]3cc(cc4c3c3[n]1cc(cc3cc4)c1sccc1)c1sccc1)[n]1cc(cc3ccc4cc(c[n]2c4c13)c1sccc1)c1sccc1
• Title of publication: Variation of cis/trans configuration of 3,8-dithiophen and 3,8-di-3-methylthiophen-substituted 1,10-phenanthroline in their cadmium(II) nitrate complexes originating from substituent and anionic effects
• Authors of publication: Bin Hu; Qian-Qian Liu; Tao Tao, Kun Zhang; Jiao Geng, Wei Huang
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 576 - 582
• a: 18.51 ± 0.003 Å
• b: 13.141 ± 0.002 Å
• c: 17.19 ± 0.003 Å
• α: 90°
• β: 121.296 ± 0.002°
• γ: 90°
• Cell volume: 3572.9 ± 1 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No