Information card for entry 4331069

Structure parameters

• Formula: C21 H21 N9
• Calculated formula: C21 H21 N9
• SMILES: c1(nc(nc(n1)NCc1ccccn1)NCc1ccccn1)NCc1ccccn1
• Title of publication: Infinite Copper(II) Coordination Architectures from a Resonative Aminotriazine-Derived Tripodal Ligand: Synthesis, Structures, and Magnetic Properties
• Authors of publication: Meng-Jung Tsai; Jing-Yun Wu; Ming-Hsi Chiang; Cheng-Hao Huang; Ming-Yu Kuo; Long-Li Lai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12360 - 12371
• a: 16.1737 ± 0.0019 Å
• b: 8.229 ± 0.0009 Å
• c: 15.1638 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2018.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No