Information card for entry 2241355

Structure parameters

• Chemical name: 4,4'-[(1,3,5,7-Tetraoxo-1,3,3a,4,4a,5,7,7a,8,8a-decahydro-4,8-ethenopyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)bis(methylene)]bis(pyridin-1-ium) dinitrate
• Formula: C24 H22 N6 O10
• Calculated formula: C24 H22 N6 O10
• SMILES: O=C1N(C(=O)[C@@H]2C3[C@H]4[C@@H](C(C=C3)[C@H]12)C(=O)N(C4=O)Cc1cc[nH+]cc1)Cc1cc[nH+]cc1.N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Crystal structure of 4,4'-[(1,3,5,7-tetraoxo-1,3,3a,4,4a,5,7,7a,8,8a-decahydro-4,8-ethenopyrrolo[3,4-<i>f</i>]isoindole-2,6-diyl)bis(methylene)]bis(pyridin-1-ium) dinitrate
• Authors of publication: Liu, Zhimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o986 - o987
• a: 13.0706 ± 0.0006 Å
• b: 14.3587 ± 0.0005 Å
• c: 12.9893 ± 0.0005 Å
• α: 90°
• β: 104.861 ± 0.004°
• γ: 90°
• Cell volume: 2356.25 ± 0.17 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes