Information card for entry 1512797

Structure parameters

• Formula: C40 H24 Cd Cl2 N4 S4
• Calculated formula: C40 H24 Cd Cl2 N4 S4
• SMILES: [Cd]12(Cl)(Cl)([n]3cc(cc4ccc5cc(c[n]1c5c34)c1cccs1)c1cccs1)[n]1cc(cc3ccc4cc(c[n]2c4c13)c1cccs1)c1cccs1
• 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: 9.9952 ± 0.0008 Å
• b: 13.0842 ± 0.0011 Å
• c: 14.4591 ± 0.0012 Å
• α: 104.903 ± 0.002°
• β: 94.085 ± 0.001°
• γ: 105.041 ± 0.001°
• Cell volume: 1745.3 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1863
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No