Information card for entry 7030831

Structure parameters

• Formula: C12 H12 Cu N6 S2
• Calculated formula: C12 H12 Cu N6 S2
• SMILES: [Cu](N=C=S)(N=C=S)([n]1ccc(N)cc1)[n]1ccc(N)cc1
• Title of publication: Restraining the motion of a ligand for modulating the structural phase transition in two isomorphic polar coordination polymers.
• Authors of publication: Wang, Bao-Ying; Xu, Wei-Jian; Xue, Wei; Lin, Rui-Biao; Du, Zi-Yi; Zhou, Dong-Dong; Zhang, Wei-Xiong; Chen, Xiao-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 9008 - 9011
• a: 15.6369 ± 0.0014 Å
• b: 15.6322 ± 0.0014 Å
• c: 6.3057 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1541.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for all reflections: 0.0246
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No