Information card for entry 2230010

Structure parameters

• Chemical name: 2,4-Bis(4-fluorophenyl)-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine
• Formula: C21 H16 F2 N2
• Calculated formula: C21 H16 F2 N2
• SMILES: Fc1ccc(C2Nc3c(N=C(C2)c2ccc(F)cc2)cccc3)cc1
• Title of publication: 2,4-Bis(4-fluorophenyl)-2,3-dihydro-1<i>H</i>-1,5-benzodiazepine
• Authors of publication: Baktır, Zeliha; Akkurt, Mehmet; Samshuddin, S.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1262 - o1263
• a: 12.9151 ± 0.0004 Å
• b: 6.0438 ± 0.0003 Å
• c: 21.2851 ± 0.0007 Å
• α: 90°
• β: 92.147 ± 0.003°
• γ: 90°
• Cell volume: 1660.27 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.1805
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes