Information card for entry 7127276

Structure parameters

• Formula: C59 H40 Cl2 O2
• Calculated formula: C59 H40 Cl2 O2
• SMILES: C1(c2c(C=Cc3c1cccc3)cccc2)(c1c2ccccc2c(c2ccccc12)c1c2ccccc2c(c2ccccc12)C1(c2c(C=Cc3c1cccc3)cccc2)O)O.C(Cl)Cl
• Title of publication: Dibenzocycloheptatriene as end-group of Thiele and tetrabenzo-Chichibabin hydrocarbons.
• Authors of publication: Jiménez, Vicente G; Mayorga-Burrezo, Paula; Blanco, Victor; Lloveras, Vega; Gómez-García, Carlos J; Šolomek, Tomáš; Cuerva, Juan M.; Veciana, Jaume; Campaña, Araceli G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 84
• Pages of publication: 12813 - 12816
• a: 10.9191 ± 0.0006 Å
• b: 14.2474 ± 0.0008 Å
• c: 15.1184 ± 0.0009 Å
• α: 87.56 ± 0.002°
• β: 70.753 ± 0.002°
• γ: 71.905 ± 0.002°
• Cell volume: 2106 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1845
• Weighted residual factors for all reflections included in the refinement: 0.1951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No