Information card for entry 4024200

Structure parameters

• Chemical name: 1,4-difluoro-benzo[c]phenanthrene-9,10-dihydrodiol
• Formula: C18 H12 F2 O2
• Calculated formula: C18 H12 F2 O2
• Title of publication: Synthetic, Crystallographic, Computational, and Biological Studies of 1,4-Difluorobenzo[c]phenanthrene and Its Metabolites
• Authors of publication: Suyeal Bae; Heduck Mah; Surendrakumar Chaturvedi; Tamara Musafia Jeknic; William M. Baird; Amy K. Katz; H. L. Carrell; Jenny P. Glusker; Takao Okazaki; Kenneth K. Laali; Barbara Zajc; Mahesh K. Lakshman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 7625 - 7633
• a: 7.681 ± 0.006 Å
• b: 8.366 ± 0.005 Å
• c: 21.16 ± 0.02 Å
• α: 90°
• β: 98.34 ± 0.05°
• γ: 90°
• Cell volume: 1345.3 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.16
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for all reflections: 0.165
• Weighted residual factors for significantly intense reflections: 0.157
• RFsqd: 0.112
• Goodness-of-fit parameter for all reflections: 2.016
• Goodness-of-fit parameter for significantly intense reflections: 2.435
• Goodness-of-fit parameter for all reflections included in the refinement: 2.435
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No