Information card for entry 2219592

Structure parameters

• Chemical name: 10,11,12,13-Tetrahydro-4,5,9,14-tetraazadibenz[<i>a</i>,<i>c</i>]anthracene– benzene-1,4-dicarboxylic acid (2/1)
• Formula: C44 H34 N8 O4
• Calculated formula: C44 H34 N8 O4
• SMILES: C1CCc2c(C1)nc1c(n2)c2cccnc2c2c1cccn2.C1CCc2c(C1)nc1c(n2)c2cccnc2c2c1cccn2.OC(=O)c1ccc(cc1)C(=O)O
• Title of publication: 10,11,12,13-Tetrahydro-4,5,9,14-tetraazadibenz[<i>a</i>,<i>c</i>]anthracene–benzene-1,4-dicarboxylic acid (2/1)
• Authors of publication: Liu, Chun-Bo; Wang, Jian; Li, Xiu-Ying; Che, Guang-Bo; Liu, Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1877
• a: 7.266 ± 0.004 Å
• b: 9.917 ± 0.005 Å
• c: 13.564 ± 0.009 Å
• α: 101.469 ± 0.009°
• β: 97.429 ± 0.009°
• γ: 109.697 ± 0.006°
• Cell volume: 881.2 ± 0.9 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1571
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes