Information card for entry 2008622

Structure parameters

• Chemical name: 8-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[b,f]-1,4-selenazepine
• Formula: C18 H18 Cl N3 Se
• Calculated formula: C18 H18 Cl N3 Se
• SMILES: c1ccc2[Se]c3ccc(cc3N=C(c2c1)N1CCN(CC1)C)Cl
• Title of publication: 8-Chloro-11-(4-methylpiperazin-1-yl)dibenzo[<i>b</i>,<i>f</i>]-1,4-selenazepine
• Authors of publication: Dupont, Léon; Pignon, Bernard; Christiaens, Léon
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: IUC9900064
• a: 9.6489 ± 0.0009 Å
• b: 13.0543 ± 0.0011 Å
• c: 14.1245 ± 0.0007 Å
• α: 90°
• β: 101.173 ± 0.006°
• γ: 90°
• Cell volume: 1745.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 all reflections: 0.049
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No