Information card for entry 1505726

Structure parameters

• Formula: C24 H16
• Calculated formula: C24 H16
• SMILES: c1cc2[C@@H]3[C@H](c4c2c(c1)ccc4)[C@@H]1[C@H]3c2cccc3c2c1ccc3
• Title of publication: Energetics of the thermal dimerization of acenaphthylene to heptacyclene.
• Authors of publication: Santos, Rui C.; Bernardes, Carlos E. S.; Diogo, Hermínio P; Piedade, M Fátima M; Canongia Lopes, José N; Minas da Piedade, Manuel E.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2006
• Journal volume: 110
• Journal issue: 6
• Pages of publication: 2299 - 2307
• a: 7.827 ± 0.0005 Å
• b: 4.8647 ± 0.0005 Å
• c: 20.2212 ± 0.0016 Å
• α: 90 ± 0.008°
• β: 92.791 ± 0.006°
• γ: 90 ± 0.007°
• Cell volume: 769.03 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• 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: 0.049
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No