Information card for entry 2234876

Structure parameters

• Chemical name: 4,4'-Dinitro-2,2'-[propane-1,3-diylbis(iminiumylmethanylylidene)]diphenolate
• Formula: C17 H16 N4 O6
• Calculated formula: C17 H16 N4 O6
• SMILES: O=C1C=CC(=CC1=CNCCCNC=C1C(=O)C=CC(=C1)N(=O)=O)N(=O)=O
• Title of publication: 4,4'-Dinitro-2,2'-[propane-1,3-diylbis(iminiumylmethanylylidene)]diphenolate
• Authors of publication: Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1399
• a: 11.5698 ± 0.0005 Å
• b: 13.0393 ± 0.0006 Å
• c: 22.0393 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3324.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1135
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes