Information card for entry 2013554

Structure parameters

• Formula: C20 H16 Cl6 N4 O4
• Calculated formula: C20 H16 Cl6 N4 O4
• SMILES: C(c1cc[nH+]cc1)=NN=Cc1cc[nH+]cc1.C1(=O)C([O-])=C(Cl)C(=O)C([O-])=C1Cl.C(Cl)Cl.C(Cl)Cl
• Title of publication: 4,4'-(Azinodimethylene)dipyridinium chloranilate dichloromethane disolvate
• Authors of publication: Kennedy, Alan R.; Waterson, Fraser R. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o613 - o615
• a: 7.6066 ± 0.0009 Å
• b: 8.7846 ± 0.0009 Å
• c: 9.3316 ± 0.0011 Å
• α: 99.918 ± 0.004°
• β: 95.556 ± 0.004°
• γ: 101.534 ± 0.005°
• Cell volume: 596.23 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.136
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes