Information card for entry 1550749

Structure parameters

• Formula: C9 H9 N7 O
• Calculated formula: C9 H9 N7 O
• SMILES: O.n1(ncnc1)c1cc(n2ncnc2)cnc1
• Title of publication: A two-dimensional Ni(II) coordination polymer based on 3,5-bis(1’,2’,4’-triazol-1’-yl) pyridine ligand for water electro-oxidation
• Authors of publication: Wang, Chunling; Song, Chuanqqi; Shen, Wen-Hui; Qi, Yuan-Yuan; Xue, Ying; Shi, Yao-Cheng; Yu, Huaguang; Feng, Ligang
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2019
• a: 12.569 ± 0.002 Å
• b: 22.176 ± 0.003 Å
• c: 3.6728 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1023.7 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No