Information card for entry 2019585

Structure parameters

• Chemical name: Tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate
• Formula: C44 H52 N8 O16
• Calculated formula: C44 H52 N8 O16
• SMILES: C(=O)(c1ccc2c3ccc(C(=O)[O-])c4c3c(c3c2c1c(C(=O)[O-])cc3)ccc4C(=O)[O-])[O-].[nH+]1ccc(N)cc1.Nc1cc[nH+]cc1.O.O.O.O.[nH+]1ccc(N)cc1.[nH+]1ccc(N)cc1.O.O.O.O
• Title of publication: A 16-connected three-dimensional hydrogen-bonding network in tetrakis(4-aminopyridinium) perylene-3,4,9,10-tetracarboxylate octahydrate
• Authors of publication: Zhang, Zhi-Hui; Wang, Jin-Long; Gao, Ning; He, Ming-Yang
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: 668 - 671
• a: 17.771 ± 0.003 Å
• b: 19.703 ± 0.003 Å
• c: 14.21 ± 0.003 Å
• α: 90°
• β: 114.097 ± 0.006°
• γ: 90°
• Cell volume: 4541.9 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1445
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes