Information card for entry 7212167

Structure parameters

• Formula: C13 H10 N4
• Calculated formula: C13 H10 N4
• SMILES: n1cc(ccc1)c1n[nH]c(c1)c1cccnc1
• Title of publication: An unprecedented 2-D CuSCN coordination network containing both regular and irregular [Cu3(SCN)3] rings supported by a tridentate N-donor ligand
• Authors of publication: Zhan, Shun-Ze; Peng, Rong; Lin, Shi-Hong; Ng, Seik Weng; Li, Dan
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1385
• a: 18.395 ± 0.003 Å
• b: 5.3096 ± 0.0009 Å
• c: 11.993 ± 0.002 Å
• α: 90°
• β: 109.004 ± 0.003°
• γ: 90°
• Cell volume: 1107.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No