Information card for entry 2227123

Structure parameters

• Common name: Opipramol dipicrate
• Chemical name: 1-[3-(5<i>H</i>-dibenz[<i>b</i>,<i>f</i>]azepin-5-yl)propyl]-4-(2- hydroxyethyl)piperazine-1,4-diium bis(2,4,6-trinitrophrenolate)
• Formula: C35 H35 N9 O15
• Calculated formula: C35 H35 N9 O15
• SMILES: [NH+]1(CCO)CC[NH+](CC1)CCCN1c2ccccc2C=Cc2ccccc12.N(=O)(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1[O-].N(=O)(=O)c1c([O-])c(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: Opipramol dipicrate
• Authors of publication: Jasinski, Jerry P.; Pek, Albert E.; Siddaraju, B. P.; Yathirajan, H. S.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1979 - o1980
• a: 7.3838 ± 0.0008 Å
• b: 12.04 ± 0.0013 Å
• c: 22.074 ± 0.002 Å
• α: 74.821 ± 0.001°
• β: 84.355 ± 0.002°
• γ: 73.866 ± 0.002°
• Cell volume: 1818.6 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0726
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes