Information card for entry 7206488

Structure parameters

• Formula: C16 H20 N6
• Calculated formula: C16 H20 N6
• SMILES: c1nn(cn1)Cc1c(C)c(c(Cn2cncn2)c(c1C)C)C
• Title of publication: Coordination polymers based on a flexible bis(triazole) ligand and aromatic polycarboxylate anions: syntheses, topological structures and photoluminescent properties
• Authors of publication: Mu, Yajuan; Han, Gang; Ji, Shuying; Hou, Hongwei; Fan, Yaoting
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 19
• Pages of publication: 5943
• a: 4.4497 ± 0.0009 Å
• b: 8.131 ± 0.0016 Å
• c: 21.526 ± 0.005 Å
• α: 90°
• β: 101.42 ± 0.03°
• γ: 90°
• Cell volume: 763.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0896
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2176
• Weighted residual factors for all reflections included in the refinement: 0.2396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No