Information card for entry 1516636

Structure parameters

• Common name: 4-methylbenzo[c]phenanthrene
• Formula: C19 H14
• Calculated formula: C19 H14
• SMILES: c1ccc(C)c2ccc3ccc4ccccc4c3c12
• Title of publication: Experimental and theoretical electron density study of a highly twisted polycyclic aromatic hydrocarbon: 4-methyl-[4]helicene.
• Authors of publication: Wolstenholme, David J.; Matta, Chérif F; Cameron, T. Stanley
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 36
• Pages of publication: 8803 - 8813
• a: 7.5875 ± 0.0005 Å
• b: 11.1085 ± 0.0005 Å
• c: 14.9042 ± 0.0009 Å
• α: 90°
• β: 92.772 ± 0.003°
• γ: 90°
• Cell volume: 1254.74 ± 0.13 ų
• Cell temperature: 123.1 ± 0.5 K
• Ambient diffraction temperature: 123.1 ± 0.5 K
• Number of distinct elements: 2
• 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: 0.104
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.043
• Goodness-of-fit parameter for all reflections included in the refinement: 2.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No