Information card for entry 2211638

Structure parameters

• Chemical name: 5,5'-(Piperazine-1,4-diyl)bis(8-chloropyrido[2,3-<i>b</i>][1,5]benzoxazepine)
• Formula: C28 H20 Cl2 N6 O2
• Calculated formula: C28 H20 Cl2 N6 O2
• SMILES: Clc1ccc2c(c1)N=C(N1CCN(CC1)C1=Nc3cc(Cl)ccc3Oc3c1cccn3)c1c(O2)nccc1
• Title of publication: 5,5'-(Piperazine-1,4-diyl)bis(8-chloropyrido[2,3-<i>b</i>][1,5]benzoxazepine)
• Authors of publication: Capuano, Ben; Crosby, Ian T.; Forsyth, Craig M.; Lloyd, Edward J.; Vom, Amelia; Yuriev, Elizabeth
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5434 - o5436
• a: 8.694 ± 0.0002 Å
• b: 8.9993 ± 0.0002 Å
• c: 16.2542 ± 0.0004 Å
• α: 90°
• β: 102.089 ± 0.001°
• γ: 90°
• Cell volume: 1243.52 ± 0.05 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes