Information card for entry 2205567

Structure parameters

• Chemical name: Dibenzimidazo[2,1-a:2',1'-a']anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline- 10,21-dione
• Formula: C36 H16 N4 O2
• Calculated formula: C36 H16 N4 O2
• SMILES: O=C1c2ccc3c4c2c(c2n1c1ccccc1n2)ccc4c1c2c3ccc3c2c(cc1)C(=O)n1c3nc2c1cccc2
• Title of publication: Dibenzimidazo[2,1-<i>a</i>:2',1'-<i>a</i>']anthra[2,1,9-<i>def</i>:6,5,10-<i>d</i>'<i>e</i>'<i>f</i>']diisoquinoline-10,21-dione: <i>trans</i> form (I)
• Authors of publication: Mizuguchi, Jin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1064 - o1065
• a: 4.729 ± 0.002 Å
• b: 8.282 ± 0.002 Å
• c: 14.693 ± 0.004 Å
• α: 89.35 ± 0.02°
• β: 91.15 ± 0.03°
• γ: 104.83 ± 0.03°
• Cell volume: 556.2 ± 0.3 ų
• Cell temperature: 93.2 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 significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No