Information card for entry 4035763

Structure parameters

• Formula: C31 H28 N6 O3
• Calculated formula: C31 H28 N6 O3
• SMILES: O(C(=O)C1(Cc2nnn(c2c2n(nnc2C1)Cc1ccccc1)Cc1ccccc1)C(=O)c1ccccc1)CC
• Title of publication: Medium Rings Bearing Bitriazolyls: Easily Accessible Structures with Superior Performance as Cu Catalyst Ligands.
• Authors of publication: Li, Lingjun; Huang, Shenlong; Shang, Tongpeng; Zhang, Bo; Guo, Yuanyang; Zhu, Gongming; Zhou, Demin; Zhang, Guisheng; Zhu, Anlian; Zhang, Lihe
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13166 - 13177
• a: 12.6636 ± 0.0002 Å
• b: 12.667 ± 0.0002 Å
• c: 17.6579 ± 0.0003 Å
• α: 90°
• β: 109.067 ± 0.002°
• γ: 90°
• Cell volume: 2677.1 ± 0.08 ų
• Cell temperature: 170.01 ± 0.1 K
• Ambient diffraction temperature: 170.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0841
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.331
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No