Information card for entry 1540535

Structure parameters

• Formula: C44 H28 Cl4 O
• Calculated formula: C44 H28 Cl4 O
• SMILES: Clc1cc(c2c3c(c4c(OCC)c5c(=C(c6ccccc56)c5cc(Cl)cc(Cl)c5)c5cccc2c45)cccc3)cc(Cl)c1.c1ccccc1
• Title of publication: Toward Singlet-Triplet Bistable Nonalternant Kekulé Hydrocarbons: Azulene-to-Naphthalene Rearrangement.
• Authors of publication: Das, Soumyajit; Wu, Jishan
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 23
• Pages of publication: 5854 - 5857
• a: 11.3831 ± 0.0003 Å
• b: 11.7165 ± 0.0003 Å
• c: 12.5092 ± 0.0003 Å
• α: 77.777 ± 0.002°
• β: 83.9 ± 0.002°
• γ: 89.052 ± 0.002°
• Cell volume: 1621.27 ± 0.07 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: 0.0997
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No