Information card for entry 2018017

Structure parameters

• Chemical name: 4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3<i>H</i>-inden-1-olate monohydrate
• Formula: C56 H42 N4 O5
• Calculated formula: C56 H42 N4 O5
• SMILES: O=C1C(=C([O-])c2ccccc12)c1c2ccccc2cc2ccccc12.O=C1C(=C([O-])c2ccccc12)c1c2ccccc2cc2ccccc12.O.c1(cc[nH+]cc1)N.c1(cc[nH+]cc1)N
• Title of publication: 4-Aminopyridinium 2-(anthracen-9-yl)-3-oxo-3<i>H</i>-inden-1-olate monohydrate
• Authors of publication: Gainsford, Graeme J.; Ashraf, Mohamed; Bhuiyan, M. Delower H.; Kay, Andrew J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o107 - o110
• a: 9.199 ± 0.0003 Å
• b: 13.9977 ± 0.0006 Å
• c: 17.9153 ± 0.0007 Å
• α: 100.962 ± 0.002°
• β: 97.628 ± 0.002°
• γ: 105.265 ± 0.002°
• Cell volume: 2143.78 ± 0.15 ų
• Cell temperature: 116 ± 2 K
• Ambient diffraction temperature: 116 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes