Information card for entry 7106833

Structure parameters

• Common name: CoMQ
• Formula: C18 H12 Co N2 S2
• Calculated formula: C18 H12 Co N2 S2
• SMILES: c1c2cccc3c2[n]([Co]2(S3)[n]3cccc4cccc(c34)S2)cc1
• Title of publication: A one-dimensional coordination polymer exhibiting simultaneous spin-crossover and semiconductor behaviour
• Authors of publication: Xue, Wei; Wang, Bao-Ying; Zhu, Jie; Zhang, Wei-Xiong; Zhang, Yue-Biao; Zhao, Hai-Xia; Chen, Xiao-Ming
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 37
• Pages of publication: 10233 - 10235
• a: 3.6858 ± 0.0004 Å
• b: 14.6127 ± 0.0015 Å
• c: 12.8816 ± 0.0013 Å
• α: 90°
• β: 93.1048 ± 0.0016°
• γ: 90°
• Cell volume: 692.78 ± 0.12 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0279
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No