Information card for entry 8106042

Structure parameters

• Formula: C55 H126 N14 O22
• Calculated formula: C55 H126 N14 O22
• SMILES: c1(nc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.n1c(cc(cc1C(=O)[O-])C(=O)[O-])C(=O)[O-].O.NC(=[NH2+])N.O.O.NC(=[NH2+])N.O.O.O.O.NC(=[NH2+])N.O.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC.[N+](CCC)(CCC)(CCC)CCC
• Title of publication: Crystal structure of the salt tris(guanidinium) tris(tetrapropylammonium) bis(pyridine-2,4,6-tricarboxylate) – water (1/10), C55H126N14O22
• Authors of publication: Zai, Yanbing; Zhu, Linlin; Wu, Xiangxiang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 1
• Pages of publication: 57 - 60
• a: 44.1382 ± 0.0007 Å
• b: 8.1854 ± 0.0001 Å
• c: 21.8699 ± 0.0003 Å
• α: 90°
• β: 109.207 ± 0.001°
• γ: 90°
• Cell volume: 7461.53 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No