Information card for entry 4116271

Structure parameters

• Chemical name: 1,4-dimethylbenzo[c]phenanthrene
• Formula: C20 H16
• Calculated formula: C20 H16
• Title of publication: Methyl Group-Induced Helicity in 1,4-Dimethylbenzo[c]phenanthrene and Its Metabolites: Synthesis, Physical, and Biological Properties
• Authors of publication: Mahesh K. Lakshman; Panna L. Kole; Surendrakumar Chaturvedi; Joseph H. Saugier; Herman J. C. Yeh; Jenny P. Glusker; H. L. Carrell; Amy K. Katz; Carol E. Afshar; Won-Mohaiza Dashwood; Gary Kenniston; William M. Baird
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 12629 - 12636
• a: 8.812 ± 0.003 Å
• b: 8.266 ± 0.002 Å
• c: 9.497 ± 0.008 Å
• α: 90°
• β: 103.47 ± 0.04°
• γ: 90°
• Cell volume: 672.7 ± 0.6 ų
• Cell temperature: 120 K
• Number of distinct elements: 2
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for all reflections: 0.127
• Weighted residual factors for significantly intense reflections: 0.126
• RFsqd: 0.094
• Goodness-of-fit parameter for all reflections: 2.556
• Goodness-of-fit parameter for significantly intense reflections: 2.577
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No