Information card for entry 7207778

Structure parameters

• Formula: C28 H50 N12 Ni O15
• Calculated formula: C28 H44 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.C1CN2C[NH]3C(C[NH]4CN5C[N]6(CC[N]1(C2)[Ni]346)CC5)C
• 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: 39.969 ± 0.0009 Å
• b: 10.254 ± 0.0002 Å
• c: 20.2422 ± 0.0005 Å
• α: 90°
• β: 113.171 ± 0.001°
• γ: 90°
• Cell volume: 7626.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No