Information card for entry 7207776

Structure parameters

• Formula: C27 H52 N12 Ni O17
• Calculated formula: C27 H42 N12 Ni O12
• SMILES: c1(nc(nc(n1)N(CC(=O)[O-])CC(=O)O)N(CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)O.C1C[NH]2CN3CC[N]4(C3)CC[NH]3CN5C[N]1(CC5)[Ni]243
• Title of publication: Supramolecular architectures based on various macrocyclic metallic tectons with 1,3,5-triazine-2,4,6-triamine hexaacetic acid ligand
• Authors of publication: Jiang, Xiang; Tao, Bo; Xia, Hua; Liao, Gui-ying
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 3271
• a: 10.3859 ± 0.0002 Å
• b: 21.9719 ± 0.0003 Å
• c: 19.4185 ± 0.0003 Å
• α: 90°
• β: 114.589 ± 0.001°
• γ: 90°
• Cell volume: 4029.42 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0498
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No