Information card for entry 7106834

Structure parameters

• Common name: CoMQ
• Formula: C18 H12 Co N2 S2
• Calculated formula: C18 H12 Co N2 S2
• SMILES: c1ccc2cccc3c2[n]1[Co]1(S3)[n]2cccc3cccc(c23)S1
• 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: 3.6896 ± 0.0004 Å
• b: 14.6443 ± 0.0015 Å
• c: 12.9107 ± 0.0013 Å
• α: 90°
• β: 92.9027 ± 0.0016°
• γ: 90°
• Cell volume: 696.69 ± 0.13 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No