Information card for entry 1547724

Structure parameters

• Formula: C30 H18
• Calculated formula: C30 H18
• SMILES: c1ccccc2cc3c4cc5cccccc5c4c4cc5ccccc5cc4c3c12
• Title of publication: Strain-induced skeletal rearrangement of a polycyclic aromatic hydrocarbon on a copper surface
• Authors of publication: Akitoshi Shiotari; Takahiro Nakae; Kota Iwata; Shigeki Mori; Tetsuo Okujima; Hidemitsu Uno; Hiroshi Sakaguchi; Yoshiaki Sugimoto
• Journal of publication: Nature Communications
• Year of publication: 2017
• Journal volume: 8
• Pages of publication: 16089
• a: 37.63 ± 0.013 Å
• b: 6.3613 ± 0.0019 Å
• c: 16.724 ± 0.006 Å
• α: 90°
• β: 111.123 ± 0.005°
• γ: 90°
• Cell volume: 3734 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1975
• Weighted residual factors for all reflections included in the refinement: 0.2263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No