Information card for entry 2204898

Structure parameters

• Chemical name: 1-(4-Chlorobenzoylamino)-4-(8-chloro-5H-dibenzo[b,e][1,4]diazepin-11-yl)- 1-methylhexahydropyrazin-1-ium dichloromethane solvate
• Formula: C26 H25 Cl4 N5 O
• Calculated formula: C26 H25 Cl4 N5 O
• SMILES: c1(cc2c(cc1)Nc1ccccc1C(=N2)N1CCN(CC1)(C)=NC(=O)c1ccc(cc1)Cl)Cl.C(Cl)Cl
• Title of publication: 4-Chloro-<i>N</i>-[4-(8-chloro-5<i>H</i>-dibenzo[<i>b</i>,<i>e</i>][1,4]diazepin-11-yl)-1-methylpiperazinio]benzamidate dichloromethane solvate
• Authors of publication: Capuano, Ben; Crosby, Ian T.; Egan, Simon J.; Fallon, Gary D.; Lloyd, Edward J.; Neve, Juliette E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o20 - o22
• a: 14.1386 ± 0.0002 Å
• b: 9.9659 ± 0.0001 Å
• c: 18.2523 ± 0.0003 Å
• α: 90°
• β: 90.2765 ± 0.0005°
• γ: 90°
• Cell volume: 2571.79 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes