Information card for entry 2226418

Structure parameters

• Chemical name: Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one disolvate dihydrate
• Formula: C42 H38 N4 O26 Zn
• Calculated formula: C42 H38 N4 O26 Zn
• SMILES: c1(c(C(=O)O)cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O.[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].c1cc2C(=O)c3cccnc3c2nc1.O.c1(c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O)C(=O)O.n1cccc2C(=O)c3cccnc3c12.O
• Title of publication: Hexaaquazinc(II) bis(2,4,5-tricarboxybenzoate) 4,5-diazafluoren-9-one disolvate dihydrate
• Authors of publication: Yang, Gui-Fu; Zhao, Ya-Hui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: m804
• a: 8.38 ± 0.005 Å
• b: 9.757 ± 0.005 Å
• c: 14.107 ± 0.005 Å
• α: 77.964 ± 0.005°
• β: 77.709 ± 0.005°
• γ: 89.948 ± 0.005°
• Cell volume: 1101.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes